2-[(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)oxy]pyrimidine

• ChemBase编号: 525323
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(ncc(s1)CN1CCC(Oc2ncccn2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H22N4OS/c1-15-5-2-3-6-18(15)19-23-13-17(26-19)14-24-11-7-16(8-12-24)25-20-21-9-4-10-22-20/h2-6,9-10,13,16H,7-8,11-12,14H2,1H3
• InChIKey: NJXPNSBFCXJOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)oxy]pyrimidine
• IUPAC传统名: 2-[(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)oxy]pyrimidine
• 别名: 2-[(1-{[2-(2-methylphenyl)-1,3-thiazol-5-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): 1.3598996
• LogD (pH = 7.4): 3.0940895
• Log P: 3.6515534
• 摩尔折射率: 114.3305 cm^3
• 极化性: 40.478165 Å^3
• 极化表面积: 51.14 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: 3.12
• LOG S: -3.53
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5