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

• ChemBase编号: 842220
• 分子式: C13H22N6O2
• 平均质量: 294.35278
• 单一同位素质量: 294.18042397
• SMILES: n1(nncn1)CC(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)Cn1nncn1
• InChI: InChI=1S/C13H22N6O2/c20-12-3-7-17(8-4-12)11-1-5-18(6-2-11)13(21)9-19-15-10-14-16-19/h10-12,20H,1-9H2
• InChIKey: MLNOPFVCYKUMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-2-yl)ethanone
• 别名: 1'-(2H-tetrazol-2-ylacetyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.914396
• LogD (pH = 7.4): -3.3544416
• Log P: -1.680377
• 摩尔折射率: 90.1007 cm^3
• 极化性: 29.458467 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.2
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3