1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazine

• ChemBase编号: 638742
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(ncc(s1)CN1CCN(Cc2n(ccn2)C)CC1)c1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H23N5S/c1-22-8-7-20-18(22)15-24-11-9-23(10-12-24)14-17-13-21-19(25-17)16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: SEJFKVQULFWCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18894005
• LogD (pH = 7.4): 2.17188
• Log P: 2.4806101
• 摩尔折射率: 112.536 cm^3
• 极化性: 39.924576 Å^3
• 极化表面积: 37.19 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: 2.08
• LOG S: -2.55
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5