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

• ChemBase编号: 772660
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1(c(nnc1C1CCN(CC1)CC#CCC)CN1CCC(CC1)O)C
• Canonical SMILES: CCC#CCN1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C19H31N5O/c1-3-4-5-10-23-11-6-16(7-12-23)19-21-20-18(22(19)2)15-24-13-8-17(25)9-14-24/h16-17,25H,3,6-15H2,1-2H3
• InChIKey: OKRWSNBFNSKYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(pent-2-yn-1-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({4-methyl-5-[1-(pent-2-yn-1-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-{[4-methyl-5-(1-pent-2-yn-1-ylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7391396
• LogD (pH = 7.4): -0.053582378
• Log P: 0.56939536
• 摩尔折射率: 103.5687 cm^3
• 极化性: 38.526424 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: 1.02
• LOG S: -1.58
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6