1-[1-(4-methoxy-3,5-dimethylbenzoyl)azetidin-3-yl]-2-methylpiperidine

• ChemBase编号: 625213
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)c2cc(c(c(c2)C)OC)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H28N2O2/c1-13-9-16(10-14(2)18(13)23-4)19(22)20-11-17(12-20)21-8-6-5-7-15(21)3/h9-10,15,17H,5-8,11-12H2,1-4H3
• InChIKey: HZMFYTWTPSTDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxy-3,5-dimethylbenzoyl)azetidin-3-yl]-2-methylpiperidine
• IUPAC传统名: 1-[1-(4-methoxy-3,5-dimethylbenzoyl)azetidin-3-yl]-2-methylpiperidine
• 别名: 1-[1-(4-methoxy-3,5-dimethylbenzoyl)azetidin-3-yl]-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93072355
• LogD (pH = 7.4): 2.683031
• Log P: 3.3142376
• 摩尔折射率: 93.7565 cm^3
• 极化性: 35.84959 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.26
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3