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

• ChemBase编号: 728741
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C2CCN(CC(=O)N)CC2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H30N6O2/c1-23-9-11-25(12-10-23)18-16(3-2-6-21-18)13-22-19(27)15-4-7-24(8-5-15)14-17(20)26/h2-3,6,15H,4-5,7-14H2,1H3,(H2,20,26)(H,22,27)
• InChIKey: BMTCWMTYLQYUQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.383953
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4239125
• LogD (pH = 7.4): -1.1731689
• Log P: -0.5925241
• 摩尔折射率: 106.2436 cm^3
• 极化性: 40.37109 Å^3
• 极化表面积: 94.8 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: 5
• 质子供体: 2
• Log P: -1.31
• LOG S: -2.12
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 6