N-[2-(2-fluorophenoxy)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 395415
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1(C(=O)CCC(C(=O)NCCOc2c(F)cccc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCOc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c24-20-10-4-5-11-21(20)29-16-14-25-23(28)19-12-13-22(27)26(17-19)15-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,19H,6,9,12-17H2,(H,25,28)
• InChIKey: GSSCCIVKBIXYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.855929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1284752
• LogD (pH = 7.4): 3.1284754
• Log P: 3.1284754
• 摩尔折射率: 109.2976 cm^3
• 极化性: 42.208477 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9