methyl 6-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)pyridine-2-carboxylate

• ChemBase编号: 741029
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1c(C(=O)OC)cccc1CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: COC(=O)c1cccc(n1)CN(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C21H20FN3O2/c1-27-21(26)20-4-2-3-19(24-20)15-25(14-17-9-11-23-12-10-17)13-16-5-7-18(22)8-6-16/h2-12H,13-15H2,1H3
• InChIKey: HMQKBYDSPSPLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amino}methyl)pyridine-2-carboxylate
• 别名: methyl 6-{[(4-fluorobenzyl)(pyridin-4-ylmethyl)amino]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.545167
• LogD (pH = 7.4): 3.3139136
• Log P: 3.3417451
• 摩尔折射率: 100.8596 cm^3
• 极化性: 38.841454 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -1.51
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8