4-({methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]amino}methyl)benzonitrile

• ChemBase编号: 673136
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: N1(C(=O)CC(C1)CN(Cc1ccc(C#N)cc1)C)C
• Canonical SMILES: N#Cc1ccc(cc1)CN(CC1CC(=O)N(C1)C)C
• InChI: InChI=1S/C15H19N3O/c1-17(10-14-7-15(19)18(2)11-14)9-13-5-3-12(8-16)4-6-13/h3-6,14H,7,9-11H2,1-2H3
• InChIKey: RDHFOUGTAPWHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]amino}methyl)benzonitrile
• IUPAC传统名: 4-({methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]amino}methyl)benzonitrile
• 别名: 4-({methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]amino}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3407116
• LogD (pH = 7.4): -0.7919543
• Log P: 0.9032335
• 摩尔折射率: 75.5171 cm^3
• 极化性: 28.89279 Å^3
• 极化表面积: 47.34 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: 0
• Log P: 0.82
• LOG S: -2.04
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4