3-[1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 594994
• 分子式: C24H29FN2O4
• 平均质量: 428.4964632
• 单一同位素质量: 428.21113564
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: COc1cccc(c1OC)C(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C24H29FN2O4/c1-16-14-18(25)10-11-20(16)26-22(28)12-9-17-6-5-13-27(15-17)24(29)19-7-4-8-21(30-2)23(19)31-3/h4,7-8,10-11,14,17H,5-6,9,12-13,15H2,1-3H3,(H,26,28)
• InChIKey: XUPDRUPPRGOIQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-[1-(2,3-dimethoxybenzoyl)-3-piperidinyl]-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8305554
• LogD (pH = 7.4): 3.8305554
• Log P: 3.8305554
• 摩尔折射率: 118.8721 cm^3
• 极化性: 44.44611 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.87
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5