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

• ChemBase编号: 589802
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N2CCCC2)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C21H30N4/c1-17-13-18(2)20(21(14-17)25-12-6-8-22-25)16-23-9-5-7-19(15-23)24-10-3-4-11-24/h6,8,12-14,19H,3-5,7,9-11,15-16H2,1-2H3
• InChIKey: MARVGVBAEVMVHL-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-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21734346
• LogD (pH = 7.4): 1.1504723
• Log P: 3.9173105
• 摩尔折射率: 105.8161 cm^3
• 极化性: 40.99624 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -2.65
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4