1-[2-(methylamino)pyridine-4-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 483956
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(N1CCC(C(=O)NCc2ncccc2)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-20-17-12-15(5-9-22-17)19(26)24-10-6-14(7-11-24)18(25)23-13-16-4-2-3-8-21-16/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,22)(H,23,25)
• InChIKey: PPFSPWFKJIWJRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)pyridine-4-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(methylamino)pyridine-4-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[2-(methylamino)isonicotinoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7898655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09168475
• LogD (pH = 7.4): 0.19743167
• Log P: 0.19891815
• 摩尔折射率: 100.3145 cm^3
• 极化性: 37.322342 Å^3
• 极化表面积: 87.22 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: 2
• Log P: -0.61
• LOG S: -1.27
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5