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

• ChemBase编号: 675716
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1(c(nnc1C1CCN(C(=O)C(N)(C)C)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C18H32N6O2/c1-18(2,19)17(26)24-10-4-13(5-11-24)16-21-20-15(22(16)3)12-23-8-6-14(25)7-9-23/h13-14,25H,4-12,19H2,1-3H3
• InChIKey: FWLTWLLFSKEIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methylpropan-1-one
• 别名: 1-({4-methyl-5-[1-(2-methylalanyl)piperidin-4-yl]-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): -5.3606334
• LogD (pH = 7.4): -2.9292853
• Log P: -1.6353918
• 摩尔折射率: 102.7248 cm^3
• 极化性: 39.088566 Å^3
• 极化表面积: 100.51 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: 6
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.31
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4