2-methyl-1-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}azetidin-3-yl)piperidine

• ChemBase编号: 343385
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)c2cc(OCC(=C)C)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H28N2O2/c1-15(2)14-24-19-9-6-8-17(11-19)20(23)21-12-18(13-21)22-10-5-4-7-16(22)3/h6,8-9,11,16,18H,1,4-5,7,10,12-14H2,2-3H3
• InChIKey: BDAQQVLAQZQZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}azetidin-3-yl)piperidine
• IUPAC传统名: 2-methyl-1-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}azetidin-3-yl)piperidine
• 别名: 2-methyl-1-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}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): 0.94600517
• LogD (pH = 7.4): 2.6855118
• Log P: 3.2620058
• 摩尔折射率: 97.1188 cm^3
• 极化性: 37.60641 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.97
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5