2-(diethylamino)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 398435
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CN(CC)CC)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)C(=O)c1ccccc1OC)CC
• InChI: InChI=1S/C19H28N2O3/c1-4-20(5-2)14-18(22)21-12-8-9-15(13-21)19(23)16-10-6-7-11-17(16)24-3/h6-7,10-11,15H,4-5,8-9,12-14H2,1-3H3
• InChIKey: LJCAPTLGUFKCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]ethanone
• 别名: [1-(N,N-diethylglycyl)-3-piperidinyl](2-methoxyphenyl)methanone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -1.12
• 极化表面积: 49.85 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.924805
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.005199415
• LogD (pH = 7.4): 1.5679702
• Log P: 1.8477641
• 摩尔折射率: 95.6937 cm^3
• 极化性: 37.003403 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7