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

• ChemBase编号: 641236
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1n(ccc1C)CCN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: Cc1ccn(n1)CCN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C16H22N4O/c1-14-4-10-20(18-14)12-11-19-8-5-15(6-9-19)21-16-3-2-7-17-13-16/h2-4,7,10,13,15H,5-6,8-9,11-12H2,1H3
• InChIKey: OEXVOGZVUPSRDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6364617
• LogD (pH = 7.4): 0.17670582
• Log P: 0.98565936
• 摩尔折射率: 93.3993 cm^3
• 极化性: 31.878086 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.25
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5