1-cyclopentanecarbonyl-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 715011
• 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(c2cc(c(cc2)O)F)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NC(c1ccc(c(c1)F)O)C
• InChI: InChI=1S/C20H27FN2O3/c1-13(16-6-7-18(24)17(21)12-16)22-19(25)14-8-10-23(11-9-14)20(26)15-4-2-3-5-15/h6-7,12-15,24H,2-5,8-11H2,1H3,(H,22,25)
• InChIKey: HTSATUMQKADVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.395269
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5554771
• LogD (pH = 7.4): 2.5145311
• Log P: 2.5560262
• 摩尔折射率: 97.19 cm^3
• 极化性: 37.36612 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.04
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4