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

• ChemBase编号: 484558
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCC1CCCCCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCC1CCCCCC1
• InChI: InChI=1S/C22H31FN2O2/c23-20-9-5-8-18(14-20)15-25-16-19(10-11-21(25)26)22(27)24-13-12-17-6-3-1-2-4-7-17/h5,8-9,14,17,19H,1-4,6-7,10-13,15-16H2,(H,24,27)
• InChIKey: SSUOYYUIYQUUJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 4.39
• LOG S: -4.88
• 极化表面积: 49.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.264601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6766627
• LogD (pH = 7.4): 3.6766627
• Log P: 3.6766627
• 摩尔折射率: 104.4134 cm^3
• 极化性: 40.408684 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6