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

• ChemBase编号: 848066
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1c([nH]nc1CCC(=O)N1CCC(N2CCC(CC2)O)CC1)N
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H26N6O2/c16-15-17-13(18-19-15)1-2-14(23)21-7-3-11(4-8-21)20-9-5-12(22)6-10-20/h11-12,22H,1-10H2,(H3,16,17,18,19)
• InChIKey: UPMFRYWKUHTDBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.360643
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.4217086
• LogD (pH = 7.4): -2.791078
• Log P: -2.0316696
• 摩尔折射率: 89.4019 cm^3
• 极化性: 33.275185 Å^3
• 极化表面积: 111.37 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: 3
• Log P: -1.42
• LOG S: -1.65
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 4