N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 820350
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(c1c(nccc1)O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccnc1O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c24-19-18(8-3-9-21-19)20(25)22-16-7-4-10-23(13-16)17-11-14-5-1-2-6-15(14)12-17/h1-3,5-6,8-9,16-17H,4,7,10-13H2,(H,21,24)(H,22,25)
• InChIKey: DSNCPHCFMLYGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-hydroxypyridine-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.042369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56202847
• LogD (pH = 7.4): 2.324309
• Log P: 3.232647
• 摩尔折射率: 97.7483 cm^3
• 极化性: 37.11196 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.9
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3