1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 750153
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C15H26N6O2/c1-12-16-17-18-21(12)10-6-15(23)19-8-4-13(5-9-19)20-7-2-3-14(22)11-20/h13-14,22H,2-11H2,1H3
• InChIKey: DILJHIQJWNANTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1'-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.88596
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.646571
• LogD (pH = 7.4): -3.1440303
• Log P: -1.3665494
• 摩尔折射率: 99.3295 cm^3
• 极化性: 33.051388 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.1
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4