1-(2-ethoxypyridine-3-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 453306
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(c1c(nccc1)OCC)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H23N3O3/c1-3-25-17-15(5-4-10-20-17)18(23)22-11-8-19(24,9-12-22)16-7-6-14(2)13-21-16/h4-7,10,13,24H,3,8-9,11-12H2,1-2H3
• InChIKey: JLJOKXLSFKBFSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxypyridine-3-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-ethoxypyridine-3-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(2-ethoxypyridin-3-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3764116
• LogD (pH = 7.4): 1.4933265
• Log P: 1.4950608
• 摩尔折射率: 95.037 cm^3
• 极化性: 36.19514 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.6
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4