[(3,5-dichloropyridin-4-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 716202
• 分子式: C19H16Cl2FN3
• 平均质量: 376.2548432
• 单一同位素质量: 375.07053111
• SMILES: c1(CN(Cc2ccc(F)cc2)Cc2ccncc2)c(Cl)cncc1Cl
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1c(Cl)cncc1Cl)Cc1ccncc1
• InChI: InChI=1S/C19H16Cl2FN3/c20-18-9-24-10-19(21)17(18)13-25(12-15-5-7-23-8-6-15)11-14-1-3-16(22)4-2-14/h1-10H,11-13H2
• InChIKey: XWNGJGZKBPKWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dichloropyridin-4-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(3,5-dichloropyridin-4-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(3,5-dichloropyridin-4-yl)-N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9179776
• LogD (pH = 7.4): 4.272038
• Log P: 4.279035
• 摩尔折射率: 99.3381 cm^3
• 极化性: 38.203568 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -3.14
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6