2-(cyclohex-1-en-1-yl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 563684
• 分子式: C28H40N2O2
• 平均质量: 436.6294
• 单一同位素质量: 436.30897853
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1)CC1=CCCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)CC1=CCCCC1
• InChI: InChI=1S/C28H40N2O2/c31-28(17-22-7-2-1-3-8-22)30(21-27-11-6-16-32-27)20-23-12-14-29(15-13-23)26-18-24-9-4-5-10-25(24)19-26/h4-5,7,9-10,23,26-27H,1-3,6,8,11-21H2
• InChIKey: JZCWWLCUPOOCDF-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-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9411964
• LogD (pH = 7.4): 2.2072835
• Log P: 4.3323736
• 摩尔折射率: 131.7578 cm^3
• 极化性: 50.972794 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7