1-{2-[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 467298
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H28N2O2/c24-20-6-3-12-22(20)13-9-16-10-14-23(15-11-16)21(25)19-8-7-17-4-1-2-5-18(17)19/h1-2,4-5,16,19H,3,6-15H2
• InChIKey: YZLHRFRVJJXVIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(2,3-dihydro-1H-indene-1-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-(2,3-dihydro-1H-inden-1-ylcarbonyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.65

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1520042
• LogD (pH = 7.4): 2.1520045
• Log P: 2.1520045
• 摩尔折射率: 98.9083 cm^3
• 极化性: 38.17637 Å^3
• 极化表面积: 40.62 Å^2