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

• ChemBase编号: 531416
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C2N(C)CCCC2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1CCCCN1C
• InChI: InChI=1S/C18H29N5O/c1-21-10-12-23(13-11-21)17-15(6-5-8-19-17)14-20-18(24)16-7-3-4-9-22(16)2/h5-6,8,16H,3-4,7,9-14H2,1-2H3,(H,20,24)
• InChIKey: JFXNBNVPICJRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}piperidine-2-carboxamide
• IUPAC传统名: 1-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}piperidine-2-carboxamide
• 别名: 1-methyl-N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.374097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8707864
• LogD (pH = 7.4): 0.4610285
• Log P: 1.2036303
• 摩尔折射率: 97.9268 cm^3
• 极化性: 37.30894 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -0.94
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4