3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-fluoro-6-methoxybenzoyl)-3-methylpiperidine

• ChemBase编号: 526410
• 分子式: C22H24FNO4
• 平均质量: 385.4286632
• 单一同位素质量: 385.16893647
• SMILES: C(=O)(c1c(F)cccc1OC)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: COc1cccc(c1C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)F
• InChI: InChI=1S/C22H24FNO4/c1-22(12-15-7-8-17-19(11-15)28-14-27-17)9-4-10-24(13-22)21(25)20-16(23)5-3-6-18(20)26-2/h3,5-8,11H,4,9-10,12-14H2,1-2H3
• InChIKey: HKHQOJASPWAPPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-fluoro-6-methoxybenzoyl)-3-methylpiperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-fluoro-6-methoxybenzoyl)-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluoro-6-methoxybenzoyl)-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0512147
• LogD (pH = 7.4): 4.0512147
• Log P: 4.0512147
• 摩尔折射率: 103.084 cm^3
• 极化性: 39.587658 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -6.29
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4