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

• ChemBase编号: 741175
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C(=O)(c1c(OC2CCN(c3c(C#N)cccn3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C23H26N4O2/c24-17-18-7-6-12-25-22(18)26-15-10-19(11-16-26)29-21-9-3-2-8-20(21)23(28)27-13-4-1-5-14-27/h2-3,6-9,12,19H,1,4-5,10-11,13-16H2
• InChIKey: HXDDRQWZOIVDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[2-(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): 3.113814
• LogD (pH = 7.4): 3.1147292
• Log P: 3.1147408
• 摩尔折射率: 113.3628 cm^3
• 极化性: 42.465397 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: 2.67
• LOG S: -4.59
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4