3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 447422
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: c1(c2OCOc2ccc1)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C23H27FN2O3/c1-16-12-19(24)8-9-20(16)25-22(27)10-7-17-4-3-11-26(13-17)14-18-5-2-6-21-23(18)29-15-28-21/h2,5-6,8-9,12,17H,3-4,7,10-11,13-15H2,1H3,(H,25,27)
• InChIKey: HRLIWRVOTBGRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-[1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl]-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7543691
• LogD (pH = 7.4): 3.5283532
• Log P: 4.4125357
• 摩尔折射率: 111.3835 cm^3
• 极化性: 42.376644 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: 3.97
• LOG S: -4.77
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6