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

• ChemBase编号: 533890
• 分子式: C31H43F3N4O3
• 平均质量: 576.6933296
• 单一同位素质量: 576.32872592
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)NCc1c(cc(cc1)OC)OC)C(C)C
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C31H43F3N4O3/c1-22(2)38-13-12-28(37-16-14-36(15-17-37)26-7-5-6-25(18-26)31(32,33)34)24(21-38)9-11-30(39)35-20-23-8-10-27(40-3)19-29(23)41-4/h5-8,10,18-19,22,24,28H,9,11-17,20-21H2,1-4H3,(H,35,39)/t24-,28+/m0/s1
• InChIKey: KMTWXCKMRIBAJI-RBJSKKJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.616534
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2127045
• LogD (pH = 7.4): 2.2545838
• Log P: 4.48053
• 摩尔折射率: 156.6706 cm^3
• 极化性: 59.32295 Å^3
• 极化表面积: 57.28 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.4
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 7