3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide

• ChemBase ID: 324798
• Molecular Formular: C35H44N4O2
• Molecular Mass: 552.74946
• Monoisotopic Mass: 552.34642667
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)Nc2cc3c(cc2)CCC3)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)Nc1ccc2c(c1)CCC2)Cc1ccccc1
• InChI: InChI=1S/C35H44N4O2/c1-41-34-13-6-5-12-33(34)39-22-20-38(21-23-39)32-18-19-37(25-27-8-3-2-4-9-27)26-30(32)15-17-35(40)36-31-16-14-28-10-7-11-29(28)24-31/h2-6,8-9,12-14,16,24,30,32H,7,10-11,15,17-23,25-26H2,1H3,(H,36,40)/t30-,32+/m0/s1
• InChIKey: AAHYALIDBCETTH-XDFJSJKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
• Synonyms: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(2,3-dihydro-1H-inden-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5266023
• LogD (pH = 7.4): 4.0978217
• Log P: 6.0122237
• Molar Refractivity: 169.5059 cm^3
• Polarizability: 64.582275 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.13
• LOG S: -7.35
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 8