N-[2-(2-methoxyphenyl)ethyl]-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase编号: 528297
• 分子式: C31H43F3N4O2
• 平均质量: 560.6939296
• 单一同位素质量: 560.3338113
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)NCCc1c(OC)cccc1)C(C)C
• Canonical SMILES: COc1ccccc1CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C31H43F3N4O2/c1-23(2)38-16-14-28(37-19-17-36(18-20-37)27-9-6-8-26(21-27)31(32,33)34)25(22-38)11-12-30(39)35-15-13-24-7-4-5-10-29(24)40-3/h4-10,21,23,25,28H,11-20,22H2,1-3H3,(H,35,39)/t25-,28+/m0/s1
• InChIKey: GEBNNZVFDIOMKW-LBNVMWSVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.975828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23362793
• LogD (pH = 7.4): 2.7009163
• Log P: 4.9268622
• 摩尔折射率: 154.9624 cm^3
• 极化性: 58.62016 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: 4.12
• LOG S: -6.12
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8