N-[2-(4-fluorophenyl)-1-[1-(4-phenylbenzoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 704027
• 分子式: C30H33FN2O3
• 平均质量: 488.5930232
• 单一同位素质量: 488.24752115
• SMILES: C(=O)(N1CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)c1ccc(cc1)c1ccccc1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C30H33FN2O3/c1-32(29(34)21-36-2)28(20-22-8-14-27(31)15-9-22)25-16-18-33(19-17-25)30(35)26-12-10-24(11-13-26)23-6-4-3-5-7-23/h3-15,25,28H,16-21H2,1-2H3
• InChIKey: OPCGUJCLNZVKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-[1-(4-phenylbenzoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-[1-(4-phenylbenzoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
• 别名: N-[1-[1-(4-biphenylylcarbonyl)-4-piperidinyl]-2-(4-fluorophenyl)ethyl]-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Log P: 4.674247
• 摩尔折射率: 140.3139 cm^3
• 极化性: 54.778343 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.831573
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6742463
• LogD (pH = 7.4): 4.674247

Provided by Chembridge

• Log P: 4.39
• LOG S: -5.96
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0