N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-indole-5-carboxamide

• ChemBase编号: 354342
• 分子式: C25H28F3N3O
• 平均质量: 443.5045296
• 单一同位素质量: 443.21844719
• SMILES: C(=O)(N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C)c1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C25H28F3N3O/c1-30(24(32)21-7-8-23-20(15-21)9-11-29-23)16-19-5-3-12-31(17-19)13-10-18-4-2-6-22(14-18)25(26,27)28/h2,4,6-9,11,14-15,19,29H,3,5,10,12-13,16-17H2,1H3
• InChIKey: WNVBORGVDXULFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-indole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-indole-5-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.91868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5845377
• LogD (pH = 7.4): 3.17373
• Log P: 4.7899466
• 摩尔折射率: 121.5279 cm^3
• 极化性: 46.157528 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.49
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6