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

• ChemBase编号: 443697
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: CCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H31N5O2/c1-3-4-17(25)23-11-5-14(6-12-23)18-20-19-16(21(18)2)13-22-9-7-15(24)8-10-22/h14-15,24H,3-13H2,1-2H3
• InChIKey: YVHRIBAYEAXQBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5123808
• LogD (pH = 7.4): -0.6084826
• Log P: -0.5676876
• 摩尔折射率: 99.3858 cm^3
• 极化性: 37.559483 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.15
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5