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

• ChemBase编号: 703493
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCC(c2cc(F)ccc2)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCC(c1cccc(c1)F)O
• InChI: InChI=1S/C19H25FN2O3/c20-16-6-2-5-15(11-16)17(23)12-21-18(24)13-7-9-22(10-8-13)19(25)14-3-1-4-14/h2,5-6,11,13-14,17,23H,1,3-4,7-10,12H2,(H,21,24)
• InChIKey: UUJBAFIYPACRIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.93026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3681123
• LogD (pH = 7.4): 1.3681128
• Log P: 1.3681129
• 摩尔折射率: 92.1518 cm^3
• 极化性: 35.54672 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: 1.18
• LOG S: -2.75
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5