N-[(3,4-difluorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 359364
• 分子式: C24H26F2N2O4
• 平均质量: 444.4710464
• 单一同位素质量: 444.18606376
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H26F2N2O4/c25-19-6-3-17(12-20(19)26)14-27-23(29)8-4-16-2-1-9-28(15-16)24(30)18-5-7-21-22(13-18)32-11-10-31-21/h3,5-7,12-13,16H,1-2,4,8-11,14-15H2,(H,27,29)
• InChIKey: WAPNFBZPRCYLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.005162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9952154
• LogD (pH = 7.4): 2.9952157
• Log P: 2.9952157
• 摩尔折射率: 115.1325 cm^3
• 极化性: 43.53375 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.72
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6