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

• ChemBase编号: 339581
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)CC(C(=O)N2CCC(c3cc(C#N)ccc3)CC2)C1)C1CC1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H23N3O2/c21-12-14-2-1-3-16(10-14)15-6-8-22(9-7-15)20(25)17-11-19(24)23(13-17)18-4-5-18/h1-3,10,15,17-18H,4-9,11,13H2
• InChIKey: JPHDSBHFCZOKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]benzonitrile
• IUPAC传统名: 3-[1-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]benzonitrile
• 别名: 3-{1-[(1-cyclopropyl-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): 1.2559779
• LogD (pH = 7.4): 1.2559782
• Log P: 1.2559782
• 摩尔折射率: 94.5745 cm^3
• 极化性: 36.331486 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: 1.3
• LOG S: -3.04
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3