N-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 689472
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(=O)CCC(C(=O)NCCC2=CCCCC2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C22H30N2O2/c25-21-12-11-20(17-24(21)16-14-19-9-5-2-6-10-19)22(26)23-15-13-18-7-3-1-4-8-18/h2,5-7,9-10,20H,1,3-4,8,11-17H2,(H,23,26)
• InChIKey: PYFOXOROWNPQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.929334
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9724736
• LogD (pH = 7.4): 2.9724739
• Log P: 2.9724739
• 摩尔折射率: 105.201 cm^3
• 极化性: 40.513912 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 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: -4.54
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7