6-{4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 418927
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(c3ncc(C#N)cc3)CC2)cc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H26N4O2/c24-16-18-4-9-22(25-17-18)26-14-10-21(11-15-26)29-20-7-5-19(6-8-20)23(28)27-12-2-1-3-13-27/h4-9,17,21H,1-3,10-15H2
• InChIKey: VRRQPYJLXPMXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[4-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[4-(piperidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1142762
• LogD (pH = 7.4): 3.114735
• Log P: 3.1147408
• 摩尔折射率: 113.3628 cm^3
• 极化性: 42.46075 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.01
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4