2-(cyclohex-1-en-1-yl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)acetamide

• ChemBase编号: 432760
• 分子式: C26H38N2O2
• 平均质量: 410.59212
• 单一同位素质量: 410.29332847
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)CC2=CCCCC2)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)CC1=CCCCC1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H38N2O2/c1-30-15-14-28(26(29)16-21-8-3-2-4-9-21)20-22-10-7-13-27(19-22)25-17-23-11-5-6-12-24(23)18-25/h5-6,8,11-12,22,25H,2-4,7,9-10,13-20H2,1H3
• InChIKey: XZQMCNZXXBHWMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52789605
• LogD (pH = 7.4): 1.8269652
• Log P: 3.908366
• 摩尔折射率: 124.4478 cm^3
• 极化性: 48.017918 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: 4.38
• LOG S: -4.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7