3-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1-methyl-1H-indole

• ChemBase编号: 820294
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cn(c2c1cccc2)C)F
• InChI: InChI=1S/C23H25FN2O2/c1-25-13-17(19-7-3-4-8-21(19)25)15-26-11-5-6-16(14-26)23(27)20-12-18(24)9-10-22(20)28-2/h3-4,7-10,12-13,16H,5-6,11,14-15H2,1-2H3
• InChIKey: URHPYQXCXXUSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1-methyl-1H-indole
• IUPAC传统名: 3-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1-methylindole
• 别名: (5-fluoro-2-methoxyphenyl){1-[(1-methyl-1H-indol-3-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.763476
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4262146
• LogD (pH = 7.4): 3.192695
• Log P: 4.2053685
• 摩尔折射率: 109.3085 cm^3
• 极化性: 42.795094 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.51
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4