1-(azepan-1-yl)-3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propan-1-one

• ChemBase ID: 479728
• Molecular Formular: C32H46N4O2
• Molecular Mass: 518.73324
• Monoisotopic Mass: 518.36207673
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)N2CCCCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)N1CCCCCC1)Cc1ccccc1
• InChI: InChI=1S/C32H46N4O2/c1-38-31-14-8-7-13-30(31)35-23-21-34(22-24-35)29-17-20-33(25-27-11-5-4-6-12-27)26-28(29)15-16-32(37)36-18-9-2-3-10-19-36/h4-8,11-14,28-29H,2-3,9-10,15-26H2,1H3/t28-,29+/m0/s1
• InChIKey: XEJQGXBHZFHODE-URLMMPGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propan-1-one
• Synonyms: 1-(3-{(3S*,4R*)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.019958282
• LogD (pH = 7.4): 2.5911784
• Log P: 4.505581
• Molar Refractivity: 156.706 cm^3
• Polarizability: 60.668957 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -4.67
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 7