N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 332761
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(NC(C1=CCCCC1)C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC(C1=CCCCC1)C
• InChI: InChI=1S/C19H28N2O2/c1-15(16-6-3-2-4-7-16)20-19(22)17-9-11-21(12-10-17)14-18-8-5-13-23-18/h5-6,8,13,15,17H,2-4,7,9-12,14H2,1H3,(H,20,22)
• InChIKey: MOMBHLBUIAPCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[1-(1-cyclohexen-1-yl)ethyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.370992
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.06341537
• LogD (pH = 7.4): 1.7074424
• Log P: 2.667966
• 摩尔折射率: 93.0292 cm^3
• 极化性: 35.848232 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.04
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5