N-{1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-2-methoxy-N-methylacetamide

• ChemBase编号: 468841
• 分子式: C26H31FN2O5
• 平均质量: 470.5331432
• 单一同位素质量: 470.22170032
• SMILES: C1(C(=O)N2CCC(C(N(C(=O)COC)C)Cc3ccc(F)cc3)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)C1COc2c(O1)cccc2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C26H31FN2O5/c1-28(25(30)17-32-2)21(15-18-7-9-20(27)10-8-18)19-11-13-29(14-12-19)26(31)24-16-33-22-5-3-4-6-23(22)34-24/h3-10,19,21,24H,11-17H2,1-2H3
• InChIKey: SVVCYKDSXMABFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-2-methoxy-N-methylacetamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-2-methoxy-N-methylacetamide
• 别名: N-[1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-2-(4-fluorophenyl)ethyl]-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.689603
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5725105
• LogD (pH = 7.4): 2.5725083
• Log P: 2.5725105
• 摩尔折射率: 124.7088 cm^3
• 极化性: 48.41093 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.97
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6