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

• ChemBase编号: 704750
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C20H26N2O2/c1-14-5-6-18-17(12-14)15(2)19(24-18)13-21-10-7-16(8-11-21)22-9-3-4-20(22)23/h5-6,12,16H,3-4,7-11,13H2,1-2H3
• InChIKey: OJCIRPURYGUMCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.53945065
• LogD (pH = 7.4): 1.1591705
• Log P: 2.5013132
• 摩尔折射率: 96.0193 cm^3
• 极化性: 37.935436 Å^3
• 极化表面积: 36.69 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: 3.0
• LOG S: -4.14
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3