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

• ChemBase编号: 749455
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(cn(c2c1cccc2)CC)CN1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: CCn1cc(c2c1cccc2)CN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C20H27N3O/c1-2-22-14-16(18-8-3-4-9-19(18)22)13-21-11-5-7-17(15-21)23-12-6-10-20(23)24/h3-4,8-9,14,17H,2,5-7,10-13,15H2,1H3
• InChIKey: FNFLEQLKWTZJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(1-ethylindol-3-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(1-ethyl-1H-indol-3-yl)methyl]piperidin-3-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): -0.5267247
• LogD (pH = 7.4): 1.1634693
• Log P: 2.531995
• 摩尔折射率: 97.7293 cm^3
• 极化性: 38.860344 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.78
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4