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

• ChemBase编号: 616822
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N2CCCCC2)C1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H26N4/c1-21-12-17(19(20-21)16-8-4-2-5-9-16)13-22-14-18(15-22)23-10-6-3-7-11-23/h2,4-5,8-9,12,18H,3,6-7,10-11,13-15H2,1H3
• InChIKey: JYSNJGSVKXQFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]azetidin-3-yl}piperidine
• 别名: 1-{1-[(1-methyl-3-phenyl-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): 0.087229155
• LogD (pH = 7.4): 1.7845554
• Log P: 3.132831
• 摩尔折射率: 106.1306 cm^3
• 极化性: 38.086067 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: 1.71
• LOG S: -1.92
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4