N-(3,3-diphenylpropyl)-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 396029
• 分子式: C28H29FN2O2
• 平均质量: 444.5404632
• 单一同位素质量: 444.2213064
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H29FN2O2/c29-26-14-8-7-13-23(26)19-31-20-24(15-16-27(31)32)28(33)30-18-17-25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,24-25H,15-20H2,(H,30,33)
• InChIKey: CWPKKKBIGWWQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(3,3-diphenylpropyl)-1-(2-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.235142
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6297216
• LogD (pH = 7.4): 4.629722
• Log P: 4.629722
• 摩尔折射率: 128.0016 cm^3
• 极化性: 49.264725 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.16
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8