3-(5-fluoro-2-methoxybenzoyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine

• ChemBase编号: 844007
• 分子式: C22H24FNO5
• 平均质量: 401.4280632
• 单一同位素质量: 401.16385109
• SMILES: c1(C(=O)C2CN(Cc3cc4c(c(c3)OC)OCO4)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cc(OC)c2c(c1)OCO2)F
• InChI: InChI=1S/C22H24FNO5/c1-26-18-6-5-16(23)10-17(18)21(25)15-4-3-7-24(12-15)11-14-8-19(27-2)22-20(9-14)28-13-29-22/h5-6,8-10,15H,3-4,7,11-13H2,1-2H3
• InChIKey: FTFNEYVOYXDDAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• 别名: (5-fluoro-2-methoxyphenyl){1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.763492
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7727379
• LogD (pH = 7.4): 3.1821482
• Log P: 3.3484926
• 摩尔折射率: 105.5554 cm^3
• 极化性: 40.861374 Å^3
• 极化表面积: 57.23 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: 6
• 质子供体: 0
• Log P: 4.09
• LOG S: -2.32
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4