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

• ChemBase编号: 316169
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(cnn1)C)C1CN(C(=O)c2cc(CCC(O)(C)C)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C20H28N4O2/c1-20(2,26)10-9-15-6-4-7-16(12-15)19(25)24-11-5-8-17(13-24)18-22-21-14-23(18)3/h4,6-7,12,14,17,26H,5,8-11,13H2,1-3H3
• InChIKey: SLCYVIKRJMPJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[3-(4-methyl-4H-1,2,4-triazol-3-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): 1.6275406
• LogD (pH = 7.4): 1.6276968
• Log P: 1.6276988
• 摩尔折射率: 104.3093 cm^3
• 极化性: 38.682133 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: 0.5
• LOG S: -2.23
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5