1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]azetidin-3-yl}piperidine

• ChemBase编号: 442963
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C18H28N2O/c1-14-10-18(21-3)15(2)9-16(14)11-19-12-17(13-19)20-7-5-4-6-8-20/h9-10,17H,4-8,11-13H2,1-3H3
• InChIKey: FNLYHUPOUSVXFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]azetidin-3-yl}piperidine
• 别名: 1-[1-(4-methoxy-2,5-dimethylbenzyl)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): 0.48616055
• LogD (pH = 7.4): 2.1791232
• Log P: 3.541067
• 摩尔折射率: 89.0086 cm^3
• 极化性: 34.56731 Å^3
• 极化表面积: 15.71 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: 2.69
• LOG S: -2.59
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4