1-{1-[(3-chloro-4,5-dimethoxyphenyl)methyl]azetidin-3-yl}piperidine

• ChemBase编号: 767942
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cc(c(c(c1)OC)OC)Cl
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C17H25ClN2O2/c1-21-16-9-13(8-15(18)17(16)22-2)10-19-11-14(12-19)20-6-4-3-5-7-20/h8-9,14H,3-7,10-12H2,1-2H3
• InChIKey: LEAZUDYIFTZFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-chloro-4,5-dimethoxyphenyl)methyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[(3-chloro-4,5-dimethoxyphenyl)methyl]azetidin-3-yl}piperidine
• 别名: 1-[1-(3-chloro-4,5-dimethoxybenzyl)azetidin-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.012422687
• LogD (pH = 7.4): 1.7453876
• Log P: 2.9605975
• 摩尔折射率: 90.1942 cm^3
• 极化性: 35.41824 Å^3
• 极化表面积: 24.94 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: 2.37
• LOG S: -2.58
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5