1-cyclopropyl-6-oxo-N-[(1-phenylcyclohexyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 759288
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(CC(C(=O)NCC2(c3ccccc3)CCCCC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C22H30N2O2/c25-20-12-9-17(15-24(20)19-10-11-19)21(26)23-16-22(13-5-2-6-14-22)18-7-3-1-4-8-18/h1,3-4,7-8,17,19H,2,5-6,9-16H2,(H,23,26)
• InChIKey: BGGKBROWOXKZBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-oxo-N-[(1-phenylcyclohexyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-6-oxo-N-[(1-phenylcyclohexyl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopropyl-6-oxo-N-[(1-phenylcyclohexyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.884408
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9756732
• LogD (pH = 7.4): 2.9756734
• Log P: 2.9756734
• 摩尔折射率: 102.0097 cm^3
• 极化性: 40.02202 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: 3.51
• LOG S: -3.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5