2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase编号: 561564
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H21FN2O2/c1-23-19-5-3-2-4-15(19)14-20(23)21(25)24-12-10-18(11-13-24)26-17-8-6-16(22)7-9-17/h2-9,14,18H,10-13H2,1H3
• InChIKey: NADHXSXOMCRZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-1-methyl-1H-indole
• IUPAC传统名: 2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-1-methylindole
• 别名: 2-{[4-(4-fluorophenoxy)-1-piperidinyl]carbonyl}-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): 3.3085904
• LogD (pH = 7.4): 3.3085907
• Log P: 3.3085907
• 摩尔折射率: 98.9911 cm^3
• 极化性: 38.52783 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: 2.7
• LOG S: -4.08
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3