N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase编号: 444457
• 分子式: C23H24F3N3O
• 平均质量: 415.4513696
• 单一同位素质量: 415.18714706
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H24F3N3O/c24-23(25,26)19-8-3-7-18(11-19)22(30)27-13-16-5-4-10-29(14-16)15-20-12-17-6-1-2-9-21(17)28-20/h1-3,6-9,11-12,16,28H,4-5,10,13-15H2,(H,27,30)
• InChIKey: IYLSPOYYOPBIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• 别名: N-{[1-(1H-indol-2-ylmethyl)-3-piperidinyl]methyl}-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.551231
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3186784
• LogD (pH = 7.4): 3.069175
• Log P: 4.1976104
• 摩尔折射率: 111.7537 cm^3
• 极化性: 42.556637 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.55
• LOG S: -6.33
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5