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

• ChemBase编号: 754910
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC(=O)N)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)CCC(=O)N
• InChI: InChI=1S/C17H30N6O2/c1-21-16(12-23-8-4-14(24)5-9-23)19-20-17(21)13-3-2-7-22(11-13)10-6-15(18)25/h13-14,24H,2-12H2,1H3,(H2,18,25)
• InChIKey: XPRIOHIYDWJOQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.11983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.879144
• LogD (pH = 7.4): -3.2620842
• Log P: -1.8757255
• 摩尔折射率: 98.3389 cm^3
• 极化性: 37.176903 Å^3
• 极化表面积: 100.51 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: 6
• 质子供体: 2
• Log P: -1.93
• LOG S: -1.42
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 6