2-[2-(3-fluorophenyl)piperidine-1-carbonyl]-5-methoxy-1H-indole

• ChemBase编号: 416718
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C21H21FN2O2/c1-26-17-8-9-18-15(12-17)13-19(23-18)21(25)24-10-3-2-7-20(24)14-5-4-6-16(22)11-14/h4-6,8-9,11-13,20,23H,2-3,7,10H2,1H3
• InChIKey: FTDGWDICPDIZIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluorophenyl)piperidine-1-carbonyl]-5-methoxy-1H-indole
• IUPAC传统名: 2-[2-(3-fluorophenyl)piperidine-1-carbonyl]-5-methoxy-1H-indole
• 别名: 2-{[2-(3-fluorophenyl)-1-piperidinyl]carbonyl}-5-methoxy-1H-indole

理论计算性质

JChem

• Acid pKa: 12.644201
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9096382
• LogD (pH = 7.4): 3.9096363
• Log P: 3.9096384
• 摩尔折射率: 98.9982 cm^3
• 极化性: 38.603558 Å^3
• 极化表面积: 45.33 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: 1
• Log P: 2.53
• LOG S: -3.93
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3