3-[1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]benzonitrile

• ChemBase编号: 350378
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CC(C(=O)N2CCC(c3cc(C#N)ccc3)CC2)C1)C(C)(C)C
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C21H27N3O2/c1-21(2,3)24-14-18(12-19(24)25)20(26)23-9-7-16(8-10-23)17-6-4-5-15(11-17)13-22/h4-6,11,16,18H,7-10,12,14H2,1-3H3
• InChIKey: WJKYTNSEJBNQHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]benzonitrile
• IUPAC传统名: 3-[1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]benzonitrile
• 别名: 3-{1-[(1-tert-butyl-5-oxo-3-pyrrolidinyl)carbonyl]-4-piperidinyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.844373
• LogD (pH = 7.4): 1.8443733
• Log P: 1.8443733
• 摩尔折射率: 101.1689 cm^3
• 极化性: 38.89754 Å^3
• 极化表面积: 64.41 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: 2.16
• LOG S: -3.89
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3