1-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)piperidine

• ChemBase编号: 380687
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(N3CCCCC3)C2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C20H28N4/c1-16-11-17(2)24(21-16)19-8-6-7-18(12-19)13-22-14-20(15-22)23-9-4-3-5-10-23/h6-8,11-12,20H,3-5,9-10,13-15H2,1-2H3
• InChIKey: ZAJPNOLFACXPAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)piperidine
• IUPAC传统名: 1-(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}azetidin-3-yl)piperidine
• 别名: 1-{1-[3-(3,5-dimethyl-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): 0.047753334
• LogD (pH = 7.4): 1.7488633
• Log P: 3.0886455
• 摩尔折射率: 100.5659 cm^3
• 极化性: 39.144585 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