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

• ChemBase编号: 743987
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CC(C)(C)C)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)CC(C)(C)C
• InChI: InChI=1S/C19H35N5O/c1-19(2,3)14-24-9-5-6-15(12-24)18-21-20-17(22(18)4)13-23-10-7-16(25)8-11-23/h15-16,25H,5-14H2,1-4H3
• InChIKey: LJABUZWBPQBGSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(2,2-dimethylpropyl)piperidin-3-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-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(2,2-dimethylpropyl)piperidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.396342
• LogD (pH = 7.4): -0.9681344
• Log P: 0.83852506
• 摩尔折射率: 103.875 cm^3
• 极化性: 39.62268 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: 1.45
• LOG S: -1.98
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5