1-({1-[6-(2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 758582
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2c3OCCc3ccc2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)c1cccc2c1OCC2
• InChI: InChI=1S/C24H27N3O3/c28-22-5-2-11-27(22)16-17-8-12-26(13-9-17)24(29)19-6-7-21(25-15-19)20-4-1-3-18-10-14-30-23(18)20/h1,3-4,6-7,15,17H,2,5,8-14,16H2
• InChIKey: CGBFZNHIAJUCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(2,3-dihydro-1-benzofuran-7-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9099208
• LogD (pH = 7.4): 1.9101598
• Log P: 1.9101629
• 摩尔折射率: 114.7455 cm^3
• 极化性: 44.932583 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.91
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4