N-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 825578
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C1(=C(CCCC1(C)C)C)CCN1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: CC1=C(CCN2CCCC(C2)CNC(=O)c2ccco2)C(CCC1)(C)C
• InChI: InChI=1S/C22H34N2O2/c1-17-7-4-11-22(2,3)19(17)10-13-24-12-5-8-18(16-24)15-23-21(25)20-9-6-14-26-20/h6,9,14,18H,4-5,7-8,10-13,15-16H2,1-3H3,(H,23,25)
• InChIKey: MDPRFQYSCSKGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-({1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025788
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.117425844
• LogD (pH = 7.4): 1.2502186
• Log P: 3.5425186
• 摩尔折射率: 107.173 cm^3
• 极化性: 41.167713 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.97
• LOG S: -4.8
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6