2-[2-(4-fluorophenyl)piperidine-1-carbonyl]-6-methoxy-1-methyl-1H-indole

• ChemBase编号: 715089
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O2/c1-24-20-14-18(27-2)11-8-16(20)13-21(24)22(26)25-12-4-3-5-19(25)15-6-9-17(23)10-7-15/h6-11,13-14,19H,3-5,12H2,1-2H3
• InChIKey: ONPPJPLMVFLSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)piperidine-1-carbonyl]-6-methoxy-1-methyl-1H-indole
• IUPAC传统名: 2-[2-(4-fluorophenyl)piperidine-1-carbonyl]-6-methoxy-1-methylindole
• 别名: 2-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-6-methoxy-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.133314
• LogD (pH = 7.4): 4.1333146
• Log P: 4.1333146
• 摩尔折射率: 103.8949 cm^3
• 极化性: 40.3643 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.37
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3