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

• ChemBase编号: 352404
• 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)C(C)(C)C)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)C(=O)C(C)(C)C
• InChI: InChI=1S/C19H33N5O2/c1-19(2,3)18(26)24-9-5-6-14(12-24)17-21-20-16(22(17)4)13-23-10-7-15(25)8-11-23/h14-15,25H,5-13H2,1-4H3
• InChIKey: LMROTFNXCWPSOX-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)-2,2-dimethylpropan-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)-2,2-dimethylpropan-1-one
• 别名: 1-({5-[1-(2,2-dimethylpropanoyl)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: 15.179249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7010119
• LogD (pH = 7.4): 0.20196109
• Log P: 0.24265179
• 摩尔折射率: 103.7063 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.43
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4