1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(pyrazin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 829749
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: n1c(csc1C)c1ccc(N2CCC(CC2)NCCc2nccnc2)cc1
• Canonical SMILES: Cc1scc(n1)c1ccc(cc1)N1CCC(CC1)NCCc1cnccn1
• InChI: InChI=1S/C21H25N5S/c1-16-25-21(15-27-16)17-2-4-20(5-3-17)26-12-7-18(8-13-26)23-9-6-19-14-22-10-11-24-19/h2-5,10-11,14-15,18,23H,6-9,12-13H2,1H3
• InChIKey: ZLABQOJMROXWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(pyrazin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(pyrazin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-[2-(2-pyrazinyl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0517434
• LogD (pH = 7.4): -0.10913227
• Log P: 2.147594
• 摩尔折射率: 109.5323 cm^3
• 极化性: 43.367805 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.98
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6