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

• ChemBase编号: 835418
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1nn(cn1)CCCC(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C15H26N6O2/c22-14-5-10-19(11-6-14)13-3-8-20(9-4-13)15(23)2-1-7-21-12-16-17-18-21/h12-14,22H,1-11H2
• InChIKey: ARMBYTYQUSSNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 1'-[4-(1H-tetrazol-1-yl)butanoyl]-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): -4.892375
• LogD (pH = 7.4): -3.332421
• Log P: -1.6583558
• 摩尔折射率: 99.8646 cm^3
• 极化性: 33.128075 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.18
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5