2-(3-fluorophenyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 656999
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C(=O)(N1C(c2cc(F)ccc2)CCCC1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O2/c1-24-17-10-8-16(9-11-17)21-19(23)22-12-3-2-7-18(22)14-5-4-6-15(20)13-14/h4-6,8-11,13,18H,2-3,7,12H2,1H3,(H,21,23)
• InChIKey: JLWLILCYXJGPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
• 别名: 2-(3-fluorophenyl)-N-(4-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.980555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9443998
• LogD (pH = 7.4): 3.9443996
• Log P: 3.9443998
• 摩尔折射率: 92.4955 cm^3
• 极化性: 34.746193 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.48
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3