2-[(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine

• ChemBase编号: 736932
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(ncc(c1)CN1CCC(Oc2ncccn2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H23N5O/c1-16-5-2-3-6-19(16)25-15-17(13-23-25)14-24-11-7-18(8-12-24)26-20-21-9-4-10-22-20/h2-6,9-10,13,15,18H,7-8,11-12,14H2,1H3
• InChIKey: FDUGVUOOGRIKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine
• IUPAC传统名: 2-[(1-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine
• 别名: 2-[(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88409406
• LogD (pH = 7.4): 2.540002
• Log P: 2.9213693
• 摩尔折射率: 102.5981 cm^3
• 极化性: 39.508724 Å^3
• 极化表面积: 56.07 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: 2.6
• LOG S: -2.96
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5