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

• ChemBase编号: 578475
• 分子式: C23H25F3N2O3
• 平均质量: 434.4514096
• 单一同位素质量: 434.18172733
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H25F3N2O3/c1-31-21-8-6-17(12-20(21)26)23(30)28-10-2-3-15(14-28)5-9-22(29)27-13-16-4-7-18(24)19(25)11-16/h4,6-8,11-12,15H,2-3,5,9-10,13-14H2,1H3,(H,27,29)
• InChIKey: HWVJIDIYJWJORC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.706744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4671135
• LogD (pH = 7.4): 3.4671137
• Log P: 3.467114
• 摩尔折射率: 110.8547 cm^3
• 极化性: 41.448254 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.0
• LOG S: -5.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6