1-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-2-methylpiperidine

• ChemBase编号: 688560
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(N2C(C)CCCC2)C1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H28N4O/c1-15-5-3-4-10-24(15)18-13-23(14-18)12-17-11-21-22-20(17)16-6-8-19(25-2)9-7-16/h6-9,11,15,18H,3-5,10,12-14H2,1-2H3,(H,21,22)
• InChIKey: FKQVMLCDCCWCJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-2-methylpiperidine
• IUPAC传统名: 1-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-2-methylpiperidine
• 别名: 1-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-azetidinyl)-2-methylpiperidine

理论计算性质

JChem

• Acid pKa: 14.527578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06837362
• LogD (pH = 7.4): 1.6640718
• Log P: 3.2680588
• 摩尔折射率: 101.7966 cm^3
• 极化性: 40.647938 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.53
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5