N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide

• ChemBase编号: 637985
• 分子式: C28H30F3N3O2
• 平均质量: 497.5519096
• 单一同位素质量: 497.22901188
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(Cc1ncccc1)Cc1ccc(cc1)OCCN1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N(Cc1ccccn1)Cc1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C28H30F3N3O2/c29-28(30,31)24-11-9-23(10-12-24)27(35)34(21-25-6-2-3-15-32-25)20-22-7-13-26(14-8-22)36-19-18-33-16-4-1-5-17-33/h2-3,6-15H,1,4-5,16-21H2
• InChIKey: GBSWTCQLSGPLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
• 别名: N-{4-[2-(1-piperidinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0333014
• LogD (pH = 7.4): 3.705228
• Log P: 5.173172
• 摩尔折射率: 134.0739 cm^3
• 极化性: 50.438507 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -6.1
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9