3-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase编号: 405157
• 分子式: C24H26F2N2O4
• 平均质量: 444.4710464
• 单一同位素质量: 444.18606376
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26F2N2O4/c25-19-6-3-18(10-20(19)26)13-27-23(29)8-5-16-2-1-9-28(14-16)24(30)12-17-4-7-21-22(11-17)32-15-31-21/h3-4,6-7,10-11,16H,1-2,5,8-9,12-15H2,(H,27,29)
• InChIKey: GCRIMYBVHVRUGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide
• 别名: 3-[1-(1,3-benzodioxol-5-ylacetyl)-3-piperidinyl]-N-(3,4-difluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.178644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.085482
• LogD (pH = 7.4): 3.085482
• Log P: 3.0854821
• 摩尔折射率: 113.9934 cm^3
• 极化性: 43.736813 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: 4.28
• LOG S: -5.03
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7