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

• ChemBase编号: 783158
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C18H27N3O2/c1-14-6-7-16(19-13-14)18(23)8-11-21(12-9-18)17(22)15-5-3-4-10-20(15)2/h6-7,13,15,23H,3-5,8-12H2,1-2H3
• InChIKey: YVOMJLKTLSOKBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5346922
• LogD (pH = 7.4): 0.34227607
• Log P: 1.0187855
• 摩尔折射率: 90.3144 cm^3
• 极化性: 35.18499 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.06
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2