2-methoxy-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 438277
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c(N2CCC(CC2)CCn2nccc2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C17H21N5O/c1-23-17-15(13-18)16(3-8-19-17)21-10-4-14(5-11-21)6-12-22-9-2-7-20-22/h2-3,7-9,14H,4-6,10-12H2,1H3
• InChIKey: SUQORUNNIPPYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2192543
• LogD (pH = 7.4): 2.22143
• Log P: 2.221458
• 摩尔折射率: 100.7484 cm^3
• 极化性: 33.411552 Å^3
• 极化表面积: 66.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.08
• 极化表面积: 66.97 Å^2
• 可自由旋转的化学键: 5