methyl 3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}benzoate

• ChemBase编号: 364741
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(c2c(cncc2)C)CCN(Cc2cc(C(=O)OC)ccc2)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H25N3O2/c1-16-14-21-8-7-19(16)23-10-4-9-22(11-12-23)15-17-5-3-6-18(13-17)20(24)25-2/h3,5-8,13-14H,4,9-12,15H2,1-2H3
• InChIKey: WBJDYEYGDLXAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}benzoate
• IUPAC传统名: methyl 3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}benzoate
• 别名: methyl 3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56452066
• LogD (pH = 7.4): 1.268327
• Log P: 3.012068
• 摩尔折射率: 100.9243 cm^3
• 极化性: 38.187496 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5