N,1-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 413989
• 分子式: C23H34F3N3O
• 平均质量: 425.5307696
• 单一同位素质量: 425.26539738
• SMILES: C(=O)(C1CN(CCC1)C)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: CN1CCCC(C1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H34F3N3O/c1-27-11-4-6-20(17-27)22(30)28(2)16-19-9-13-29(14-10-19)12-8-18-5-3-7-21(15-18)23(24,25)26/h3,5,7,15,19-20H,4,6,8-14,16-17H2,1-2H3
• InChIKey: UUMWIRAFOYIUMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]piperidine-3-carboxamide
• 别名: N,1-dimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0097456
• LogD (pH = 7.4): 0.11831418
• Log P: 3.4379869
• 摩尔折射率: 115.442 cm^3
• 极化性: 43.474735 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.45
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6