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

• ChemBase编号: 504770
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)CCN)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: NCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C17H30N6O2/c1-21-15(12-22-8-5-14(24)6-9-22)19-20-17(21)13-3-10-23(11-4-13)16(25)2-7-18/h13-14,24H,2-12,18H2,1H3
• InChIKey: ADQNACKGUVOUJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.278654
• LogD (pH = 7.4): -4.1520185
• Log P: -2.3999093
• 摩尔折射率: 98.217 cm^3
• 极化性: 37.252438 Å^3
• 极化表面积: 100.51 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: 6
• 质子供体: 2
• Log P: -1.53
• LOG S: -1.76
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 5