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

• ChemBase编号: 336336
• 分子式: C31H45ClN4O2
• 平均质量: 541.1676
• 单一同位素质量: 540.32310438
• SMILES: N1([C@H]2[C@H](CN(CC2)CC(C)C)CCC(=O)NCCc2c(Cl)cccc2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCCc1ccccc1Cl)CC(C)C
• InChI: InChI=1S/C31H45ClN4O2/c1-24(2)22-34-17-15-28(35-18-20-36(21-19-35)29-10-6-7-11-30(29)38-3)26(23-34)12-13-31(37)33-16-14-25-8-4-5-9-27(25)32/h4-11,24,26,28H,12-23H2,1-3H3,(H,33,37)/t26-,28+/m0/s1
• InChIKey: YUCBQNPGANCDJS-XTEPFMGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.468656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4401883
• LogD (pH = 7.4): 2.594182
• Log P: 5.123979
• 摩尔折射率: 158.3703 cm^3
• 极化性: 61.401836 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.5
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9