2-({4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 369996
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(C1CN(CC1)CCOC)N1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1CCN(CC1)Cc1ccccc1C#N
• InChI: InChI=1S/C20H28N4O2/c1-26-13-12-22-7-6-19(16-22)20(25)24-10-8-23(9-11-24)15-18-5-3-2-4-17(18)14-21/h2-5,19H,6-13,15-16H2,1H3
• InChIKey: YLBXPXURPCVMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperazin-1-yl}methyl)benzonitrile
• 别名: 2-[(4-{[1-(2-methoxyethyl)pyrrolidin-3-yl]carbonyl}piperazin-1-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6354887
• LogD (pH = 7.4): -0.69775534
• Log P: 0.9957418
• 摩尔折射率: 102.6584 cm^3
• 极化性: 39.59128 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.7
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6