2-(methylamino)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 511995
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(NCC(N1CCCCC1)c1cnccc1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H25N5O/c1-20-18-12-15(7-9-22-18)19(25)23-14-17(16-6-5-8-21-13-16)24-10-3-2-4-11-24/h5-9,12-13,17H,2-4,10-11,14H2,1H3,(H,20,22)(H,23,25)
• InChIKey: WLWZPIRSUAHIIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.313168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8441299
• LogD (pH = 7.4): 0.9073906
• Log P: 1.3327038
• 摩尔折射率: 100.6705 cm^3
• 极化性: 37.62375 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.24
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6