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

• ChemBase编号: 322851
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: n1n(cc(n1)CN1CCC(CC1)O)C1CCN(C(CC(C)C)C)CC1
• Canonical SMILES: CC(CC(N1CCC(CC1)n1nnc(c1)CN1CCC(CC1)O)C)C
• InChI: InChI=1S/C19H35N5O/c1-15(2)12-16(3)23-10-4-18(5-11-23)24-14-17(20-21-24)13-22-8-6-19(25)7-9-22/h14-16,18-19,25H,4-13H2,1-3H3
• InChIKey: HAPRODIPNXKBBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({1-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)piperidin-4-ol
• 别名: 1-({1-[1-(1,3-dimethylbutyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1708996
• LogD (pH = 7.4): -1.1384987
• Log P: 1.4154575
• 摩尔折射率: 113.3553 cm^3
• 极化性: 39.696484 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.39
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 10