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

• ChemBase编号: 560087
• 分子式: C28H36N2O2
• 平均质量: 432.59764
• 单一同位素质量: 432.2776784
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C28H36N2O2/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/h1-5,7-10,23,26-27H,6,11-21H2
• InChIKey: DPGWGYWARLNAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-phenylacetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-phenylacetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-2-phenyl-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): 0.87901366
• LogD (pH = 7.4): 2.1450992
• Log P: 4.2701893
• 摩尔折射率: 129.8524 cm^3
• 极化性: 50.493267 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: 4.28
• LOG S: -5.11
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7