3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 426757
• 分子式: C24H29FN2O4
• 平均质量: 428.4964632
• 单一同位素质量: 428.21113564
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C24H29FN2O4/c1-30-20-7-3-5-18(13-20)15-26-23(28)11-8-17-6-4-12-27(16-17)24(29)19-9-10-22(31-2)21(25)14-19/h3,5,7,9-10,13-14,17H,4,6,8,11-12,15-16H2,1-2H3,(H,26,28)
• InChIKey: HWZYHLQHJIUTGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-[1-(3-fluoro-4-methoxybenzoyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.916689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0240386
• LogD (pH = 7.4): 3.0240388
• Log P: 3.0240388
• 摩尔折射率: 116.8851 cm^3
• 极化性: 44.524837 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.67
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6