3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-methoxyethyl)propanamide

• ChemBase ID: 562828
• Molecular Formular: C29H41ClN4O3
• Molecular Mass: 529.11384
• Monoisotopic Mass: 528.28671887
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)NCCOC)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C29H41ClN4O3/c1-36-19-13-31-29(35)11-10-24-22-32(21-23-6-5-7-25(30)20-23)14-12-26(24)33-15-17-34(18-16-33)27-8-3-4-9-28(27)37-2/h3-9,20,24,26H,10-19,21-22H2,1-2H3,(H,31,35)/t24-,26+/m0/s1
• InChIKey: JSUDUFQVFRYGOS-AZGAKELHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-methoxyethyl)propanamide
• Synonyms: 3-{(3S*,4R*)-1-(3-chlorobenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.480434
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.43770507
• LogD (pH = 7.4): 2.0952535
• Log P: 3.544039
• Molar Refractivity: 150.9146 cm^3
• Polarizability: 58.40244 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.31
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 9