1-cycloheptyl-N-[(4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 760901
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(CC(C(=O)NCc2ccc(F)cc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O2/c21-17-10-7-15(8-11-17)13-22-20(25)16-9-12-19(24)23(14-16)18-5-3-1-2-4-6-18/h7-8,10-11,16,18H,1-6,9,12-14H2,(H,22,25)
• InChIKey: CGDFZVNVAKNGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-(4-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.994137
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9950347
• LogD (pH = 7.4): 2.9950352
• Log P: 2.9950352
• 摩尔折射率: 95.0046 cm^3
• 极化性: 36.73385 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.38
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4