1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 723930
• 分子式: C16H19ClN4OS
• 平均质量: 350.86626
• 单一同位素质量: 350.09680993
• SMILES: C(=O)(N1CCN(Cc2cnc(Cl)cc2)CC1)Cc1nc(sc1)C
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C16H19ClN4OS/c1-12-19-14(11-23-12)8-16(22)21-6-4-20(5-7-21)10-13-2-3-15(17)18-9-13/h2-3,9,11H,4-8,10H2,1H3
• InChIKey: DTBAYUWPSPIOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 1-[(6-chloro-3-pyridinyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2887768
• LogD (pH = 7.4): 1.5916445
• Log P: 1.5972536
• 摩尔折射率: 92.6302 cm^3
• 极化性: 35.42053 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4