3-hydroxy-1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 621173
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1(c(nnc1C1CCN(C(=O)CCO)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C17H29N5O3/c1-20-15(12-21-7-4-14(24)5-8-21)18-19-17(20)13-2-9-22(10-3-13)16(25)6-11-23/h13-14,23-24H,2-12H2,1H3
• InChIKey: JGEGAAJDMWDWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-hydroxy-1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• 别名: 1-({5-[1-(3-hydroxypropanoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.080282
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2377205
• LogD (pH = 7.4): -2.3338225
• Log P: -2.2930274
• 摩尔折射率: 96.5595 cm^3
• 极化性: 36.373867 Å^3
• 极化表面积: 94.72 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: 2
• Log P: -1.58
• LOG S: -1.72
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 5