2-(cyclohex-1-en-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide

• ChemBase编号: 571406
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)CC1=CCCCC1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CC1=CCCCC1)CC1CCN(CC1)C
• InChI: InChI=1S/C24H36N2O2/c1-25-15-12-22(13-16-25)19-26(24(27)18-21-6-4-3-5-7-21)17-14-20-8-10-23(28-2)11-9-20/h6,8-11,22H,3-5,7,12-19H2,1-2H3
• InChIKey: MXDRCJMNZGXUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47963196
• LogD (pH = 7.4): 2.0941806
• Log P: 3.656458
• 摩尔折射率: 116.9865 cm^3
• 极化性: 45.20477 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.09
• LOG S: -3.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7