1-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)piperidine

• ChemBase编号: 449737
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1(ncc(c1)CN1CC(N2CCCCC2)C1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H26N4/c1-16-6-5-7-18(10-16)23-13-17(11-20-23)12-21-14-19(15-21)22-8-3-2-4-9-22/h5-7,10-11,13,19H,2-4,8-9,12,14-15H2,1H3
• InChIKey: UCBTWIKZSRBLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)piperidine
• IUPAC传统名: 1-(1-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}azetidin-3-yl)piperidine
• 别名: 1-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}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): 0.38007382
• LogD (pH = 7.4): 2.128088
• Log P: 3.2711353
• 摩尔折射率: 95.8659 cm^3
• 极化性: 37.382828 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: 2.21
• LOG S: -2.34
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4