1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-4-methylpentane-1,2-dione

• ChemBase编号: 441586
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C20H29NO3/c1-15(2)13-19(22)20(23)21-12-4-5-17(14-21)7-6-16-8-10-18(24-3)11-9-16/h8-11,15,17H,4-7,12-14H2,1-3H3
• InChIKey: AZUWUFUCVYMSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-4-methylpentane-1,2-dione
• IUPAC传统名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-4-methylpentane-1,2-dione
• 别名: 1-{3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}-4-methyl-1-oxo-2-pentanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.219016
• LogD (pH = 7.4): 4.219016
• Log P: 4.219016
• 摩尔折射率: 95.7556 cm^3
• 极化性: 37.25949 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.53
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7