1-(cyclohexylmethyl)-N-[(3,4-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 827898
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(c(cc2)F)F)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H26F2N2O2/c21-17-8-6-15(10-18(17)22)11-23-20(26)16-7-9-19(25)24(13-16)12-14-4-2-1-3-5-14/h6,8,10,14,16H,1-5,7,9,11-13H2,(H,23,26)
• InChIKey: YCVKHZDSHGZLNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(3,4-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(3,4-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(3,4-difluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.29442
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0081809
• LogD (pH = 7.4): 3.008181
• Log P: 3.008181
• 摩尔折射率: 95.3508 cm^3
• 极化性: 36.447838 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.37
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5