1-(2-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one

• ChemBase编号: 452396
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-26-19-11-9-17(10-12-19)7-8-18-5-4-14-22(15-18)21(25)16-23-13-3-2-6-20(23)24/h9-12,18H,2-8,13-16H2,1H3
• InChIKey: CEUXXYUGGCKXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• 别名: 1-(2-{3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.47657
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2876372
• LogD (pH = 7.4): 2.2876372
• Log P: 2.2876372
• 摩尔折射率: 101.8296 cm^3
• 极化性: 39.51077 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -2.75
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5