2-(4-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 672231
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(=O)C2CCN(CC2)CCO)CC(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: OCCN1CCC(CC1)C(=O)N1CCCC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O2/c21-19-5-3-16(4-6-19)14-17-2-1-9-23(15-17)20(25)18-7-10-22(11-8-18)12-13-24/h3-6,17-18,24H,1-2,7-15H2
• InChIKey: FGHVSCXOBWAMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-1-yl)ethanol
• 别名: 2-(4-{[3-(4-fluorobenzyl)piperidin-1-yl]carbonyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.822008
• LogD (pH = 7.4): 0.9033967
• Log P: 2.150001
• 摩尔折射率: 97.8039 cm^3
• 极化性: 37.663654 Å^3
• 极化表面积: 43.78 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: 3.09
• LOG S: -4.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5