N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide

• ChemBase编号: 493627
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)C1CC=CCC1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C1CCC=CC1)CC1CCN(CC1)C
• InChI: InChI=1S/C23H34N2O2/c1-24-15-12-20(13-16-24)18-25(23(26)21-6-4-3-5-7-21)17-14-19-8-10-22(27-2)11-9-19/h3-4,8-11,20-21H,5-7,12-18H2,1-2H3
• InChIKey: JRNSWTFXGIWAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• 极化性: 43.36 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33468696
• LogD (pH = 7.4): 1.9492369
• Log P: 3.5115142
• 摩尔折射率: 112.678 cm^3

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.16