2-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}pyridine-4-carboxamide

• ChemBase编号: 480242
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C2Cc3c(C2)cccc3)CC(Nc2nccc(C(=O)N)c2)CCC1
• Canonical SMILES: NC(=O)c1ccnc(c1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O/c21-20(25)16-7-8-22-19(12-16)23-17-6-3-9-24(13-17)18-10-14-4-1-2-5-15(14)11-18/h1-2,4-5,7-8,12,17-18H,3,6,9-11,13H2,(H2,21,25)(H,22,23)
• InChIKey: RGFGVGXJVGERPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}pyridine-4-carboxamide
• IUPAC传统名: 2-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}pyridine-4-carboxamide
• 别名: 2-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.872412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0079864
• LogD (pH = 7.4): 0.5106176
• Log P: 2.2704482
• 摩尔折射率: 101.0645 cm^3
• 极化性: 37.642437 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.29
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4