2-methyl-4-{3-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 550127
• 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)c2cc(CCC(O)(C)C)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C19H26N4O2/c1-19(2,25)9-6-15-4-3-5-16(12-15)18(24)22-10-7-17(8-11-22)23-13-20-21-14-23/h3-5,12-14,17,25H,6-11H2,1-2H3
• InChIKey: SVVUHZMZFFXTOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 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: 36.92329 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