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

• ChemBase编号: 561697
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CC2CCC2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)CC1CCC1
• InChI: InChI=1S/C19H33N5O/c1-22-18(14-23-10-7-17(25)8-11-23)20-21-19(22)16-6-3-9-24(13-16)12-15-4-2-5-15/h15-17,25H,2-14H2,1H3
• InChIKey: PVUKKWHIXYOVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(cyclobutylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(cyclobutylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(cyclobutylmethyl)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): -3.8671453
• LogD (pH = 7.4): -1.5662816
• Log P: 0.44136697
• 摩尔折射率: 102.2757 cm^3
• 极化性: 38.894905 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: 1.15
• LOG S: -1.71
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5