1'-[2-(4-fluorophenoxy)ethyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 696746
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(CC2)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H21FN2O2/c21-15-5-7-16(8-6-15)25-14-13-23-11-9-20(10-12-23)17-3-1-2-4-18(17)22-19(20)24/h1-8H,9-14H2,(H,22,24)
• InChIKey: QZCBYCZQNQPIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(4-fluorophenoxy)ethyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[2-(4-fluorophenoxy)ethyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[2-(4-fluorophenoxy)ethyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23067063
• LogD (pH = 7.4): 1.9566618
• Log P: 3.200906
• 摩尔折射率: 95.9539 cm^3
• 极化性: 36.24777 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4