N-cyclohexyl-3-({[(2-fluoro-5-methoxyphenyl)methyl]amino}methyl)-N-methylpyridin-2-amine

• ChemBase编号: 399805
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1(N(C2CCCCC2)C)c(CNCc2c(ccc(c2)OC)F)cccn1
• Canonical SMILES: COc1ccc(c(c1)CNCc1cccnc1N(C1CCCCC1)C)F
• InChI: InChI=1S/C21H28FN3O/c1-25(18-8-4-3-5-9-18)21-16(7-6-12-24-21)14-23-15-17-13-19(26-2)10-11-20(17)22/h6-7,10-13,18,23H,3-5,8-9,14-15H2,1-2H3
• InChIKey: VVBPKSCDEAMKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({[(2-fluoro-5-methoxyphenyl)methyl]amino}methyl)-N-methylpyridin-2-amine
• IUPAC传统名: N-cyclohexyl-3-({[(2-fluoro-5-methoxyphenyl)methyl]amino}methyl)-N-methylpyridin-2-amine
• 别名: N-cyclohexyl-3-{[(2-fluoro-5-methoxybenzyl)amino]methyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3759987
• LogD (pH = 7.4): 4.0920258
• Log P: 4.525198
• 摩尔折射率: 104.1976 cm^3
• 极化性: 39.693386 Å^3
• 极化表面积: 37.39 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: 4.12
• LOG S: -3.92
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6