1-cyclohexyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide

• ChemBase编号: 437670
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(CCC(C(=O)NCC(c2cc(F)ccc2)O)CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCC(c1cccc(c1)F)O
• InChI: InChI=1S/C20H29FN2O2/c21-17-6-4-5-16(13-17)19(24)14-22-20(25)15-9-11-23(12-10-15)18-7-2-1-3-8-18/h4-6,13,15,18-19,24H,1-3,7-12,14H2,(H,22,25)
• InChIKey: CHESCJQZHGQQKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.9482765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.75241
• LogD (pH = 7.4): 0.07393389
• Log P: 2.7161243
• 摩尔折射率: 96.8946 cm^3
• 极化性: 37.659184 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.22
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5