4-(ethoxymethyl)-N-[3-(3-fluorophenyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 790990
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C(=O)(N1CCC(CC1)COCC)Nc1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: CCOCC1CCN(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O2/c1-2-26-15-16-9-11-24(12-10-16)21(25)23-20-8-4-6-18(14-20)17-5-3-7-19(22)13-17/h3-8,13-14,16H,2,9-12,15H2,1H3,(H,23,25)
• InChIKey: HEJLUHYPSRGNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(ethoxymethyl)-N-[3-(3-fluorophenyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(ethoxymethyl)-N-[3-(3-fluorophenyl)phenyl]piperidine-1-carboxamide
• 别名: 4-(ethoxymethyl)-N-(3'-fluorobiphenyl-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.278433
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8932848
• LogD (pH = 7.4): 3.8932843
• Log P: 3.8932848
• 摩尔折射率: 102.7858 cm^3
• 极化性: 39.789745 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: 2
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.94
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5