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

• ChemBase编号: 784991
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N2CCCCC2)C1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C20H28N4/c1-16-11-17(2)19(20(12-16)24-10-6-7-21-24)15-22-13-18(14-22)23-8-4-3-5-9-23/h6-7,10-12,18H,3-5,8-9,13-15H2,1-2H3
• InChIKey: QVELOOOQMBVSHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6600618
• LogD (pH = 7.4): 2.315168
• Log P: 3.7845566
• 摩尔折射率: 100.9071 cm^3
• 极化性: 39.149796 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.84
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4