1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazine

• ChemBase编号: 591412
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1c(csc1C)CN1CCN(Cc2cc(c3oc(cc3)C)ccc2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C21H25N3OS/c1-16-6-7-21(25-16)19-5-3-4-18(12-19)13-23-8-10-24(11-9-23)14-20-15-26-17(2)22-20/h3-7,12,15H,8-11,13-14H2,1-2H3
• InChIKey: KJHCDBSLKQYWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazine
• 别名: 1-[3-(5-methyl-2-furyl)benzyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1116648
• LogD (pH = 7.4): 2.8061514
• Log P: 3.256598
• 摩尔折射率: 107.0671 cm^3
• 极化性: 42.4215 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.31
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5