1-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 591083
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C20H27N3O2/c1-14-17-12-16(25-2)5-6-18(17)21-19(14)13-22-10-7-15(8-11-22)23-9-3-4-20(23)24/h5-6,12,15,21H,3-4,7-11,13H2,1-2H3
• InChIKey: DNXQYVFMGBRTLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.042744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93135923
• LogD (pH = 7.4): 0.84129024
• Log P: 1.7698592
• 摩尔折射率: 99.6867 cm^3
• 极化性: 39.51235 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 1.93
• LOG S: -3.34
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4