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

• ChemBase编号: 769511
• 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)CCO)C1)Cc1c(F)cccc1
• Canonical SMILES: OCCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H27FN2O3/c21-18-4-2-1-3-16(18)13-23-14-17(5-6-19(23)25)20(26)22-10-7-15(8-11-22)9-12-24/h1-4,15,17,24H,5-14H2
• InChIKey: ZQBYLNJPVNLWTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1201466
• LogD (pH = 7.4): 1.1201472
• Log P: 1.1201472
• 摩尔折射率: 97.5064 cm^3
• 极化性: 37.38147 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.98
• LOG S: -2.47
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5