N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 636153
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(CNC(=O)C2CNC(=O)CC2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C1CCC(CN1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H25N5O2/c1-25(12-9-17-6-2-3-10-21-17)19-15(5-4-11-22-19)13-24-20(27)16-7-8-18(26)23-14-16/h2-6,10-11,16H,7-9,12-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: QKKOQZVZNGHODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-6-oxopiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1700325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26996785
• LogD (pH = 7.4): 0.66452074
• Log P: 0.69493216
• 摩尔折射率: 103.4944 cm^3
• 极化性: 39.296394 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.91
• LOG S: -1.11
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7