2-(cyclohex-1-en-1-yl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 462994
• 分子式: C22H32N2O
• 平均质量: 340.50228
• 单一同位素质量: 340.25146365
• SMILES: C(=O)(N(C1CN(CCc2ccccc2)CCC1)C)CC1=CCCCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)CCc1ccccc1)C)CC1=CCCCC1
• InChI: InChI=1S/C22H32N2O/c1-23(22(25)17-20-11-6-3-7-12-20)21-13-8-15-24(18-21)16-14-19-9-4-2-5-10-19/h2,4-5,9-11,21H,3,6-8,12-18H2,1H3
• InChIKey: CTMAHIWRNVSJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7971738
• LogD (pH = 7.4): 2.5072908
• Log P: 3.8109314
• 摩尔折射率: 105.4845 cm^3
• 极化性: 40.786022 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6