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

• ChemBase编号: 580048
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C(=O)CC(C)C)CCC1)C
• Canonical SMILES: CC(CC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O)C
• InChI: InChI=1S/C19H33N5O2/c1-14(2)11-18(26)24-8-4-5-15(12-24)19-21-20-17(22(19)3)13-23-9-6-16(25)7-10-23/h14-16,25H,4-13H2,1-3H3
• InChIKey: XEIQULLNIOXTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-methylbutan-1-one
• 别名: 1-({4-methyl-5-[1-(3-methylbutanoyl)piperidin-3-yl]-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): -1.0684241
• LogD (pH = 7.4): -0.16545174
• Log P: -0.12476103
• 摩尔折射率: 103.7804 cm^3
• 极化性: 39.396557 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: 0.5
• LOG S: -2.28
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5