1-(furan-2-yl)-2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethane-1,2-dione

• ChemBase编号: 584750
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(C(=O)N1CCC(c2ncc(cc2)C)(CN2CCCC2)CC1)c1occc1
• Canonical SMILES: Cc1ccc(nc1)C1(CCN(CC1)C(=O)C(=O)c1ccco1)CN1CCCC1
• InChI: InChI=1S/C22H27N3O3/c1-17-6-7-19(23-15-17)22(16-24-10-2-3-11-24)8-12-25(13-9-22)21(27)20(26)18-5-4-14-28-18/h4-7,14-15H,2-3,8-13,16H2,1H3
• InChIKey: FESLADILBCAVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethane-1,2-dione
• 别名: 1-(2-furyl)-2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60396636
• LogD (pH = 7.4): 1.1475399
• Log P: 2.2777522
• 摩尔折射率: 107.0777 cm^3
• 极化性: 41.089157 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.99
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5