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

• ChemBase编号: 516123
• 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(c3nccc(C#N)c3)CC2)cc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H24N4O2/c23-16-17-7-10-24-21(15-17)25-13-8-20(9-14-25)28-19-5-3-18(4-6-19)22(27)26-11-1-2-12-26/h3-7,10,15,20H,1-2,8-9,11-14H2
• InChIKey: VKZWOQSBJTWCTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6699793
• LogD (pH = 7.4): 2.6701696
• Log P: 2.670172
• 摩尔折射率: 108.7618 cm^3
• 极化性: 40.6205 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: 2.08
• LOG S: -3.99
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4