N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(2-oxoazepan-1-yl)propanamide

• ChemBase编号: 350837
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CCN2C(=O)CCCCC2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C20H31N5O2/c1-23-12-14-25(15-13-23)20-17(6-5-9-21-20)16-22-18(26)8-11-24-10-4-2-3-7-19(24)27/h5-6,9H,2-4,7-8,10-16H2,1H3,(H,22,26)
• InChIKey: OJGWEPHYROCTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(2-oxoazepan-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.564906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.274128
• LogD (pH = 7.4): 0.41219476
• Log P: 0.72135526
• 摩尔折射率: 107.1074 cm^3
• 极化性: 40.681046 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 0.23
• LOG S: -3.43
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6