1-[2-(methylamino)pyridine-3-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 353839
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-20-17-16(6-4-10-22-17)19(26)24-11-7-14(8-12-24)18(25)23-13-15-5-2-3-9-21-15/h2-6,9-10,14H,7-8,11-13H2,1H3,(H,20,22)(H,23,25)
• InChIKey: HTOLKIAIWMEHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)pyridine-3-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(methylamino)pyridine-3-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-{[2-(methylamino)pyridin-3-yl]carbonyl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.779768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61380184
• LogD (pH = 7.4): 0.84507763
• Log P: 0.84891814
• 摩尔折射率: 100.3145 cm^3
• 极化性: 37.32373 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: 0.25
• LOG S: -2.0
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5