N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-6-oxo-1-propylpiperidine-3-carboxamide

• ChemBase编号: 843737
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(N3CCN(CC3)C)nccc2)C1)CCC
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C20H31N5O2/c1-3-9-25-15-17(6-7-18(25)26)20(27)22-14-16-5-4-8-21-19(16)24-12-10-23(2)11-13-24/h4-5,8,17H,3,6-7,9-15H2,1-2H3,(H,22,27)
• InChIKey: IXKKTYUZKJEPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-6-oxo-1-propylpiperidine-3-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-6-oxo-1-propylpiperidine-3-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-6-oxo-1-propylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.509288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.17571
• LogD (pH = 7.4): 0.5106125
• Log P: 0.81977284
• 摩尔折射率: 107.0809 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: 0.08
• LOG S: -3.3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6