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

• ChemBase编号: 442420
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(N2CCOCC2)nccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cccnc1N1CCOCC1
• InChI: InChI=1S/C21H26N4O3/c1-16-4-5-18(23-15-16)21(27)6-9-25(10-7-21)20(26)17-3-2-8-22-19(17)24-11-13-28-14-12-24/h2-5,8,15,27H,6-7,9-14H2,1H3
• InChIKey: HJDRGVDPJGPHSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9359875
• LogD (pH = 7.4): 1.1817927
• Log P: 1.1854675
• 摩尔折射率: 107.3283 cm^3
• 极化性: 40.30726 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.53
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3