[(4-fluorophenyl)methyl](pyridin-4-ylmethyl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine

• ChemBase编号: 567273
• 分子式: C20H17F4N3
• 平均质量: 375.3626928
• 单一同位素质量: 375.13586044
• SMILES: C(c1ncc(CN(Cc2ccc(F)cc2)Cc2ccncc2)cc1)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1ccncc1)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C20H17F4N3/c21-18-4-1-15(2-5-18)12-27(13-16-7-9-25-10-8-16)14-17-3-6-19(26-11-17)20(22,23)24/h1-11H,12-14H2
• InChIKey: OKSAFXARSPVAIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](pyridin-4-ylmethyl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• IUPAC传统名: [(4-fluorophenyl)methyl](pyridin-4-ylmethyl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• 别名: (4-fluorobenzyl)(pyridin-4-ylmethyl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6629674
• LogD (pH = 7.4): 4.1344414
• Log P: 4.334645
• 摩尔折射率: 95.3302 cm^3
• 极化性: 35.438313 Å^3
• 极化表面积: 29.02 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: 0
• Log P: 3.59
• LOG S: -2.69
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6