1-cyclopentanecarbonyl-N-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide

• ChemBase编号: 785248
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NC(c2ccc(cc2)F)CO)CC1
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C20H27FN2O3/c21-17-7-5-14(6-8-17)18(13-24)22-19(25)15-9-11-23(12-10-15)20(26)16-3-1-2-4-16/h5-8,15-16,18,24H,1-4,9-13H2,(H,22,25)
• InChIKey: WYZQPOYNFRBXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.845465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8126807
• LogD (pH = 7.4): 1.8126801
• Log P: 1.8126816
• 摩尔折射率: 96.7528 cm^3
• 极化性: 37.38088 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.69
• LOG S: -3.29
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5