1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]piperidine

• ChemBase编号: 386182
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: N1(CC(n2nccc2)C1)C1CCN(c2ccc(c3nc(sc3)C)cc2)CC1
• Canonical SMILES: Cc1scc(n1)c1ccc(cc1)N1CCC(CC1)N1CC(C1)n1cccn1
• InChI: InChI=1S/C21H25N5S/c1-16-23-21(15-27-16)17-3-5-18(6-4-17)24-11-7-19(8-12-24)25-13-20(14-25)26-10-2-9-22-26/h2-6,9-10,15,19-20H,7-8,11-14H2,1H3
• InChIKey: LCSCDNUKUKALNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]piperidine
• IUPAC传统名: 1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(pyrazol-1-yl)azetidin-1-yl]piperidine
• 别名: 1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-[3-(1H-pyrazol-1-yl)azetidin-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92750937
• LogD (pH = 7.4): 2.6122158
• Log P: 3.040852
• 摩尔折射率: 121.0446 cm^3
• 极化性: 43.073223 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.96
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4