6-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 423877
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(c3nc(C#N)ccc3)CC2)cc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H24N4O2/c23-16-18-4-3-5-21(24-18)25-14-10-20(11-15-25)28-19-8-6-17(7-9-19)22(27)26-12-1-2-13-26/h3-9,20H,1-2,10-15H2
• InChIKey: GMJSWFSTDOEQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0557148
• LogD (pH = 7.4): 3.0560186
• Log P: 3.0560224
• 摩尔折射率: 108.3898 cm^3
• 极化性: 40.626534 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: 2.18
• LOG S: -4.07
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4