1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-methylpiperidine-3-carboxamide

• ChemBase编号: 561864
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(C(=O)N)(CCC1)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCC(C1)(C)C(=O)N
• InChI: InChI=1S/C19H26N4O/c1-14-10-15(2)16(17(11-14)23-9-5-7-21-23)12-22-8-4-6-19(3,13-22)18(20)24/h5,7,9-11H,4,6,8,12-13H2,1-3H3,(H2,20,24)
• InChIKey: MLSBSNKBWHPWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3-methylpiperidine-3-carboxamide
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.157879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42371014
• LogD (pH = 7.4): 0.6894641
• Log P: 3.0053937
• 摩尔折射率: 97.5959 cm^3
• 极化性: 37.679157 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.5
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4