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

• ChemBase编号: 412594
• 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(Cc3c(Cl)cccc3)CC2)CCC(=O)Nc2c(OC)cccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C32H38ClFN4O2/c1-40-31-13-7-5-11-28(31)35-32(39)15-14-25-23-36(22-24-8-2-3-9-26(24)33)17-16-29(25)37-18-20-38(21-19-37)30-12-6-4-10-27(30)34/h2-13,25,29H,14-23H2,1H3,(H,35,39)/t25-,29+/m0/s1
• InChIKey: XZKHTLSRYIRRSX-ABYGYWHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.493317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9823655
• LogD (pH = 7.4): 4.464177
• Log P: 5.751285
• 摩尔折射率: 161.6459 cm^3
• 极化性: 61.424557 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: 4.35
• LOG S: -5.79
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8