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

• ChemBase编号: 641637
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: n1(c(nnc1C1CCN(CC(C)(C)C)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C19H35N5O/c1-19(2,3)14-24-9-5-15(6-10-24)18-21-20-17(22(18)4)13-23-11-7-16(25)8-12-23/h15-16,25H,5-14H2,1-4H3
• InChIKey: XNEAMEGPKKWDRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(2,2-dimethylpropyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(2,2-dimethylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(2,2-dimethylpropyl)piperidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5882392
• LogD (pH = 7.4): -1.182091
• Log P: 0.6826176
• 摩尔折射率: 104.029 cm^3
• 极化性: 39.622982 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.94
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5