1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 834336
• 分子式: C17H19ClFN3OS
• 平均质量: 367.8686632
• 单一同位素质量: 367.09213914
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(c2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)Cl)F)CCc1scnc1C
• InChI: InChI=1S/C17H19ClFN3OS/c1-12-16(24-11-20-12)4-5-17(23)22-8-6-21(7-9-22)13-2-3-15(19)14(18)10-13/h2-3,10-11H,4-9H2,1H3
• InChIKey: KDERNMXLCLIYFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1-(3-chloro-4-fluorophenyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1032066
• LogD (pH = 7.4): 3.1035566
• Log P: 3.1035612
• 摩尔折射率: 94.89 cm^3
• 极化性: 35.612366 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.43
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4