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

• ChemBase编号: 362037
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H26N4O/c1-14-6-5-8-16(10-14)19-18(11-21-22-19)20(25)23-12-17(13-23)24-9-4-3-7-15(24)2/h5-6,8,10-11,15,17H,3-4,7,9,12-13H2,1-2H3,(H,21,22)
• InChIKey: SYKDDGNJBFDFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}piperidine
• IUPAC传统名: 2-methyl-1-{1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}piperidine
• 别名: 2-methyl-1-(1-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}azetidin-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.796977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8846092
• LogD (pH = 7.4): 2.6411674
• Log P: 3.295747
• 摩尔折射率: 100.7037 cm^3
• 极化性: 39.348724 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.68
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3