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

• ChemBase编号: 618431
• 分子式: C20H37N5O
• 平均质量: 363.54068
• 单一同位素质量: 363.29981083
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC(C)(C)C)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)CCC(C)(C)C
• InChI: InChI=1S/C20H37N5O/c1-20(2,3)9-13-24-10-5-6-16(14-24)19-22-21-18(23(19)4)15-25-11-7-17(26)8-12-25/h16-17,26H,5-15H2,1-4H3
• InChIKey: XSQGRLOGIIACDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(3,3-dimethylbutyl)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: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.229488
• LogD (pH = 7.4): -1.0564333
• Log P: 1.1271863
• 摩尔折射率: 108.63 cm^3
• 极化性: 41.46444 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: 1.98
• LOG S: -2.53
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6