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

• ChemBase编号: 419902
• 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)CCCC)CCC1)C
• Canonical SMILES: CCCCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C19H33N5O2/c1-3-4-7-18(26)24-10-5-6-15(13-24)19-21-20-17(22(19)2)14-23-11-8-16(25)9-12-23/h15-16,25H,3-14H2,1-2H3
• InChIKey: KFQCIQANLKWCNS-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)pentan-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)pentan-1-one
• 别名: 1-{[4-methyl-5-(1-pentanoylpiperidin-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): -0.91087455
• LogD (pH = 7.4): -0.007902166
• Log P: 0.03278854
• 摩尔折射率: 103.8328 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.44
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6