4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 822225
• 分子式: C21H26FNO3
• 平均质量: 359.4344432
• 单一同位素质量: 359.18967192
• SMILES: C1(C(=O)N2CCC(Cc3c(F)cccc3)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H26FNO3/c22-18-6-2-1-5-16(18)13-15-7-11-23(12-8-15)20(25)17-14-19(24)26-21(17)9-3-4-10-21/h1-2,5-6,15,17H,3-4,7-14H2
• InChIKey: JEQUCELKDHGCHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[4-(2-fluorobenzyl)-1-piperidinyl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.267637
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.305543
• LogD (pH = 7.4): 3.3055432
• Log P: 3.3055432
• 摩尔折射率: 95.9154 cm^3
• 极化性: 37.347183 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.5
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3