1-{1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]piperidin-4-yl}piperidine-4-carbonitrile

• ChemBase编号: 660135
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(N3CCC(C#N)CC3)CC2)cc1
• Canonical SMILES: N#CC1CCN(CC1)C1CCN(CC1)c1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C22H30N4O/c1-17-2-7-22(27)26(17)21-5-3-19(4-6-21)25-14-10-20(11-15-25)24-12-8-18(16-23)9-13-24/h3-6,17-18,20H,2,7-15H2,1H3
• InChIKey: KEEMRTCXLSIZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]piperidin-4-yl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]piperidin-4-yl}piperidine-4-carbonitrile
• 别名: 1'-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1,4'-bipiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1043633
• LogD (pH = 7.4): 0.5738593
• Log P: 1.9845097
• 摩尔折射率: 108.5919 cm^3
• 极化性: 41.309734 Å^3
• 极化表面积: 50.58 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: 2.23
• LOG S: -4.04
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 3