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

• ChemBase编号: 443132
• 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(C(=O)CCN)CCC1)C
• Canonical SMILES: NCCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C17H30N6O2/c1-21-15(12-22-9-5-14(24)6-10-22)19-20-17(21)13-3-2-8-23(11-13)16(25)4-7-18/h13-14,24H,2-12,18H2,1H3
• InChIKey: OAMOXPUQFAJRCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-(3-{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-(3-{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-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.121716
• LogD (pH = 7.4): -3.9960067
• Log P: -2.2440016
• 摩尔折射率: 98.063 cm^3
• 极化性: 37.25236 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: -1.48
• LOG S: -1.8
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 5