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

• ChemBase编号: 427841
• 分子式: C32H38ClFN4O2
• 平均质量: 565.1211232
• 单一同位素质量: 564.26673238
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)Nc2ccc(cc2)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C32H38ClFN4O2/c1-40-28-12-10-27(11-13-28)35-32(39)14-9-25-23-36(22-24-5-4-6-26(33)21-24)16-15-30(25)37-17-19-38(20-18-37)31-8-3-2-7-29(31)34/h2-8,10-13,21,25,30H,9,14-20,22-23H2,1H3,(H,35,39)/t25-,30+/m0/s1
• InChIKey: DIQQJXVCHIVYIY-SETSBSEESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
• 别名: 3-{(3S*,4R*)-1-(3-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(4-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.789657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9471664
• LogD (pH = 7.4): 4.4402065
• Log P: 5.751285
• 摩尔折射率: 161.6459 cm^3
• 极化性: 61.418552 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -6.82
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8