2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 514634
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(N1CCC(C(=O)N2CCOCC2)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCOCC1)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H28N2O3/c24-20(15-18-6-5-16-3-1-2-4-19(16)18)22-9-7-17(8-10-22)21(25)23-11-13-26-14-12-23/h1-4,17-18H,5-15H2
• InChIKey: BOHYVPCAKRITMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
• 别名: 4-{[1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-piperidinyl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5277059
• LogD (pH = 7.4): 1.5277066
• Log P: 1.5277066
• 摩尔折射率: 100.4418 cm^3
• 极化性: 38.799255 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.82
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3