propan-2-yl 3-{2-[(2-fluorophenyl)carbamoyl]ethyl}piperidine-1-carboxylate

• ChemBase编号: 359626
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(F)cccc2)CCC1)OC(C)C
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)C(=O)OC(C)C
• InChI: InChI=1S/C18H25FN2O3/c1-13(2)24-18(23)21-11-5-6-14(12-21)9-10-17(22)20-16-8-4-3-7-15(16)19/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,20,22)
• InChIKey: ZRPOUJMFHHLQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 3-{2-[(2-fluorophenyl)carbamoyl]ethyl}piperidine-1-carboxylate
• IUPAC传统名: isopropyl 3-{2-[(2-fluorophenyl)carbamoyl]ethyl}piperidine-1-carboxylate
• 别名: isopropyl 3-{3-[(2-fluorophenyl)amino]-3-oxopropyl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.97441
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1709762
• LogD (pH = 7.4): 3.1709652
• Log P: 3.1709762
• 摩尔折射率: 91.025 cm^3
• 极化性: 34.49535 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.81
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6