3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide

• ChemBase编号: 548744
• 分子式: C31H43F3N4O4
• 平均质量: 592.6927296
• 单一同位素质量: 592.32364054
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC)C(C)C
• Canonical SMILES: COc1cc(NC(=O)CC[C@H]2CN(CC[C@H]2N2CCN(CC2)c2cccc(c2)C(F)(F)F)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C31H43F3N4O4/c1-21(2)38-12-11-26(37-15-13-36(14-16-37)25-8-6-7-23(17-25)31(32,33)34)22(20-38)9-10-29(39)35-24-18-27(40-3)30(42-5)28(19-24)41-4/h6-8,17-19,21-22,26H,9-16,20H2,1-5H3,(H,35,39)/t22-,26+/m0/s1
• InChIKey: GQBDHZPQPDJXLA-BKMJKUGQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
• 别名: 3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)-N-(3,4,5-trimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.898468
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.0772802
• LogD (pH = 7.4): 2.3900082
• Log P: 4.615954
• 摩尔折射率: 160.0796 cm^3
• 极化性: 60.028503 Å^3
• 极化表面积: 66.51 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: 6
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.87
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 6