N-(3-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide

• ChemBase编号: 852272
• 分子式: C27H26F3N3O3
• 平均质量: 497.5088496
• 单一同位素质量: 497.19262637
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(NCc4cc5c(OCO5)cc4)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26F3N3O3/c28-27(29,30)20-4-1-3-19(14-20)26(34)32-22-5-2-6-23(15-22)33-11-9-21(10-12-33)31-16-18-7-8-24-25(13-18)36-17-35-24/h1-8,13-15,21,31H,9-12,16-17H2,(H,32,34)
• InChIKey: NGUXUESBMGMFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-(3-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide
• 别名: N-(3-{4-[(1,3-benzodioxol-5-ylmethyl)amino]-1-piperidinyl}phenyl)-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.153799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8698227
• LogD (pH = 7.4): 2.9832575
• Log P: 5.0424876
• 摩尔折射率: 132.5297 cm^3
• 极化性: 48.968597 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.0
• LOG S: -6.66
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6