1-[(3-fluorophenyl)methyl]-5-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 828801
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)COC)C1)Cc1cc(F)ccc1
• Canonical SMILES: COCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H27FN2O3/c1-26-14-15-7-9-22(10-8-15)20(25)17-5-6-19(24)23(13-17)12-16-3-2-4-18(21)11-16/h2-4,11,15,17H,5-10,12-14H2,1H3
• InChIKey: SENIBDRSOJTCMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-5-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-5-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-(3-fluorobenzyl)-5-{[4-(methoxymethyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3966582
• LogD (pH = 7.4): 1.3966588
• Log P: 1.3966588
• 摩尔折射率: 97.5796 cm^3
• 极化性: 37.451866 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.36
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4