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

• ChemBase编号: 508229
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C(=O)CCO)CCC1)C
• Canonical SMILES: OCCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C17H29N5O3/c1-20-15(12-21-8-4-14(24)5-9-21)18-19-17(20)13-3-2-7-22(11-13)16(25)6-10-23/h13-14,23-24H,2-12H2,1H3
• InChIKey: MTZYTQVTNKNTQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(3-{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-(3-{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-3-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): -3.080783
• LogD (pH = 7.4): -2.1778107
• Log P: -2.13712
• 摩尔折射率: 96.4055 cm^3
• 极化性: 36.373787 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: -1.53
• LOG S: -1.77
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 5