N-(3-chloro-4-fluorophenyl)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-3-oxopropanamide

• ChemBase编号: 576909
• 分子式: C18H20ClFN4O2S
• 平均质量: 410.8934032
• 单一同位素质量: 410.0979528
• SMILES: n1c(csc1C)CN1CCN(C(=O)CC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(CC(=O)N1CCN(CC1)Cc1csc(n1)C)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H20ClFN4O2S/c1-12-21-14(11-27-12)10-23-4-6-24(7-5-23)18(26)9-17(25)22-13-2-3-16(20)15(19)8-13/h2-3,8,11H,4-7,9-10H2,1H3,(H,22,25)
• InChIKey: XDTOOICZIYIGSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-3-oxopropanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-3-oxopropanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.092663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6676804
• LogD (pH = 7.4): 1.9208566
• Log P: 1.9252628
• 摩尔折射率: 103.6915 cm^3
• 极化性: 39.0877 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 3.09
• LOG S: -4.83
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5