2-methyl-4-{4-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 445826
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(cnnc1)C1CCN(C(=O)c2ccc(cc2)CCC(O)(C)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C19H26N4O2/c1-19(2,25)10-7-15-3-5-16(6-4-15)18(24)22-11-8-17(9-12-22)23-13-20-21-14-23/h3-6,13-14,17,25H,7-12H2,1-2H3
• InChIKey: HDPIFLPBJFINLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.888645
• LogD (pH = 7.4): 0.8889036
• Log P: 0.8889069
• 摩尔折射率: 99.7474 cm^3
• 极化性: 36.923256 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.18
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5