methyl 4-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-1-yl)benzoate

• ChemBase编号: 465860
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2ccc(C(=O)OC)cc2)CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H26N4O2/c1-22(2)19-9-4-16(14-21-19)15-23-10-12-24(13-11-23)18-7-5-17(6-8-18)20(25)26-3/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: JWUSJOBCSJUUQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-1-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}piperazin-1-yl)benzoate
• 别名: methyl 4-(4-{[6-(dimethylamino)-3-pyridinyl]methyl}-1-piperazinyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2935675
• LogD (pH = 7.4): 2.872479
• Log P: 3.1411884
• 摩尔折射率: 105.7598 cm^3
• 极化性: 39.405346 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.15
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6