N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-hydroxy-N-(2-methoxyethyl)-6-methylpyridine-3-carboxamide

• ChemBase编号: 627153
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(C(=O)N(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)c(nc(cc1)C)O
• Canonical SMILES: COCCN(C(=O)c1ccc(nc1O)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H33N3O3/c1-18-9-10-23(24(29)26-18)25(30)28(12-13-31-2)17-19-6-5-11-27(16-19)22-14-20-7-3-4-8-21(20)15-22/h3-4,7-10,19,22H,5-6,11-17H2,1-2H3,(H,26,29)
• InChIKey: NBOSSXGWRMPXAZ-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]methyl}-2-hydroxy-N-(2-methoxyethyl)-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-hydroxy-N-(2-methoxyethyl)-6-methylpyridine-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-hydroxy-N-(2-methoxyethyl)-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 10.259861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35770693
• LogD (pH = 7.4): 1.7040375
• Log P: 3.4030397
• 摩尔折射率: 123.22 cm^3
• 极化性: 46.93618 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.62
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6