1-{2-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 633954
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(N1CCC(CCN2C(=O)CCC2)CC1)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(=O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H28N2O3/c1-15-13-18-14-17(4-5-19(18)26-15)21(25)23-11-7-16(8-12-23)6-10-22-9-2-3-20(22)24/h4-5,14-16H,2-3,6-13H2,1H3
• InChIKey: GJXWLGREJSEBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)carbonyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8779494
• LogD (pH = 7.4): 1.8779496
• Log P: 1.8779496
• 摩尔折射率: 101.235 cm^3
• 极化性: 38.566753 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4