3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide

• ChemBase编号: 671476
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H27FN2O3/c24-19-5-1-2-6-20(19)25-23(27)10-8-17-4-3-11-26(15-17)16-18-7-9-21-22(14-18)29-13-12-28-21/h1-2,5-7,9,14,17H,3-4,8,10-13,15-16H2,(H,25,27)
• InChIKey: FCFCGVADLOLTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.974522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.998104
• LogD (pH = 7.4): 2.7631915
• Log P: 3.7890134
• 摩尔折射率: 111.5328 cm^3
• 极化性: 42.45514 Å^3
• 极化表面积: 50.8 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: 3.88
• LOG S: -4.76
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6