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

• ChemBase编号: 507299
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)CCC(C(=O)NC2CCCCCC2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NC1CCCCCC1
• InChI: InChI=1S/C20H27FN2O2/c21-18-10-6-5-7-15(18)13-23-14-16(11-12-19(23)24)20(25)22-17-8-3-1-2-4-9-17/h5-7,10,16-17H,1-4,8-9,11-14H2,(H,22,25)
• InChIKey: YANJCNRKIRDRGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045373
• 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: 36.733665 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: 3.24
• LOG S: -3.94
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4