2-(1-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}piperidin-4-yl)-N-methylacetamide

• ChemBase编号: 389300
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C1(CN2CCC(CC(=O)NC)CC2)(c2ccc(cc2)F)COCC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)CC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c1-21-18(23)12-15-6-9-22(10-7-15)13-19(8-11-24-14-19)16-2-4-17(20)5-3-16/h2-5,15H,6-14H2,1H3,(H,21,23)
• InChIKey: QZPZEXMBQLQKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}piperidin-4-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}piperidin-4-yl)-N-methylacetamide
• 别名: 2-(1-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}piperidin-4-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.866541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5427247
• LogD (pH = 7.4): 0.052487515
• Log P: 1.6562475
• 摩尔折射率: 92.912 cm^3
• 极化性: 35.8182 Å^3
• 极化表面积: 41.57 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: 1.67
• LOG S: -3.06
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5