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

• ChemBase编号: 623143
• 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(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C15H26N6O2/c22-14-3-1-7-20(11-14)13-5-9-19(10-6-13)15(23)4-2-8-21-12-16-17-18-21/h12-14,22H,1-11H2
• InChIKey: PWQBIBABAMRBSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(3-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-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): -4.4809747
• LogD (pH = 7.4): -2.9784338
• Log P: -1.2009529
• 摩尔折射率: 99.6438 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: -0.41
• LOG S: -2.51
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5