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

• ChemBase编号: 572499
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CN2CC(CCC2)C)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CN1CCCC(C1)C
• InChI: InChI=1S/C19H31N5O/c1-16-5-4-8-23(14-16)15-18(25)21-13-17-6-3-7-20-19(17)24-11-9-22(2)10-12-24/h3,6-7,16H,4-5,8-15H2,1-2H3,(H,21,25)
• InChIKey: CVNJFJZPORREBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.42237842
• Log P: 1.3566469
• Acid pKa: 15.469942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9751966
• 摩尔折射率: 102.6531 cm^3
• 极化性: 39.151108 Å^3
• 极化表面积: 51.71 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: 1
• Log P: 1.39
• LOG S: -2.91
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5