N-({1-[(3-acetylphenyl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase编号: 551014
• 分子式: C23H25F3N2O2
• 平均质量: 418.4520096
• 单一同位素质量: 418.18681271
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3cc(C(=O)C)ccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H25F3N2O2/c1-16(29)19-7-2-5-17(11-19)14-28-10-4-6-18(15-28)13-27-22(30)20-8-3-9-21(12-20)23(24,25)26/h2-3,5,7-9,11-12,18H,4,6,10,13-15H2,1H3,(H,27,30)
• InChIKey: LXBZDDCQWLKOOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.572029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.541146
• LogD (pH = 7.4): 3.2505732
• Log P: 3.7364948
• 摩尔折射率: 111.1925 cm^3
• 极化性: 41.161644 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 4.0
• LOG S: -5.43
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6