N-benzyl-3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-methylpropanamide

• ChemBase编号: 467610
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C24H34N2O2/c1-25(19-22-10-6-3-7-11-22)23(27)13-12-20-14-16-26(17-15-20)24(28)18-21-8-4-2-5-9-21/h3,6-8,10-11,20H,2,4-5,9,12-19H2,1H3
• InChIKey: WRAIRZAPEMEMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-methylpropanamide
• 别名: N-benzyl-3-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3847508
• LogD (pH = 7.4): 3.3847516
• Log P: 3.3847516
• 摩尔折射率: 114.6728 cm^3
• 极化性: 44.199303 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -5.03
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7