4-chloro-5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 795040
• 分子式: C17H22ClFN4S
• 平均质量: 368.8997832
• 单一同位素质量: 368.12377362
• SMILES: n1c(sc(c1Cl)CN1CCN(Cc2cc(F)ccc2)CC1)N(C)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C17H22ClFN4S/c1-21(2)17-20-16(18)15(24-17)12-23-8-6-22(7-9-23)11-13-4-3-5-14(19)10-13/h3-5,10H,6-9,11-12H2,1-2H3
• InChIKey: NROYRMFMMIABMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5481632
• LogD (pH = 7.4): 3.8972414
• Log P: 4.036685
• 摩尔折射率: 100.2403 cm^3
• 极化性: 37.51774 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.09
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5