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

• ChemBase编号: 487122
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C19H26N4O2/c1-19(2,25)9-6-14-4-3-5-16(12-14)18(24)23-10-7-15(8-11-23)17-20-13-21-22-17/h3-5,12-13,15,25H,6-11H2,1-2H3,(H,20,21,22)
• InChIKey: UFAYBKICTVENLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.88937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2478802
• LogD (pH = 7.4): 1.2468499
• Log P: 1.2481153
• 摩尔折射率: 99.5666 cm^3
• 极化性: 36.923267 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 0.34
• LOG S: -3.3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5