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

• ChemBase编号: 414959
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(ncc(c1)CN1CC(N2C(C)CCCC2)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H28N4O/c1-16-7-5-6-10-23(16)18-14-22(15-18)12-17-11-21-24(13-17)19-8-3-4-9-20(19)25-2/h3-4,8-9,11,13,16,18H,5-7,10,12,14-15H2,1-2H3
• InChIKey: VMARGXKQDOAXRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06363296
• LogD (pH = 7.4): 1.6157614
• Log P: 3.0166175
• 摩尔折射率: 101.7067 cm^3
• 极化性: 39.957363 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.6
• LOG S: -2.9
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5