1-{1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 623670
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2cnc(N3CCC(CC3)O)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCC(CC1)O)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)12-19(26)17-4-3-9-24(14-17)21(27)16-5-6-20(22-13-16)23-10-7-18(25)8-11-23/h5-6,13,15,17-18,25H,3-4,7-12,14H2,1-2H3
• InChIKey: ALSWHROPFLUUIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(4-hydroxypiperidin-1-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 15.177708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9778197
• LogD (pH = 7.4): 2.063673
• Log P: 2.064894
• 摩尔折射率: 106.7948 cm^3
• 极化性: 40.27183 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.73
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5