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

• ChemBase编号: 624020
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(C(=O)CCn2cnnc2)CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)CCn1cnnc1
• InChI: InChI=1S/C15H25N5O2/c21-14-2-1-6-20(10-14)13-3-8-19(9-4-13)15(22)5-7-18-11-16-17-12-18/h11-14,21H,1-10H2
• InChIKey: NZZXHHYBVISWGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.88596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0046225
• LogD (pH = 7.4): -3.50181
• Log P: -1.7243255
• 摩尔折射率: 85.4799 cm^3
• 极化性: 32.134365 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -1.99
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4