5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 548954
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cnc(C#N)cc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29N5O2/c23-14-19-6-5-17(15-24-19)21(28)26-12-7-20(8-13-26)27-11-3-4-18(16-27)22(29)25-9-1-2-10-25/h5-6,15,18,20H,1-4,7-13,16H2
• InChIKey: KRXYFKQMPHUEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• 别名: 5-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7706742
• LogD (pH = 7.4): -1.4376513
• Log P: 0.59754354
• 摩尔折射率: 110.9581 cm^3
• 极化性: 42.2864 Å^3
• 极化表面积: 80.54 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: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.96
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 3