1-[2-(methylamino)pyridine-3-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 827553
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C18H22N4O2/c1-13-5-6-15(21-12-13)18(24)7-10-22(11-8-18)17(23)14-4-3-9-20-16(14)19-2/h3-6,9,12,24H,7-8,10-11H2,1-2H3,(H,19,20)
• InChIKey: RBFXLBYLSWGFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)pyridine-3-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-(methylamino)pyridine-3-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-{[2-(methylamino)pyridin-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: 2
• LogD (pH = 5.5): 1.0829962
• LogD (pH = 7.4): 1.4133601
• Log P: 1.4187021
• 摩尔折射率: 94.019 cm^3
• 极化性: 34.807865 Å^3
• 极化表面积: 78.35 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: 1.04
• LOG S: -2.47
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3