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

• ChemBase编号: 611427
• 分子式: C18H25ClN4S
• 平均质量: 364.9359
• 单一同位素质量: 364.1488455
• SMILES: n1c(sc(c1Cl)CN1CCN(Cc2cc(ccc2)C)CC1)N(C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C18H25ClN4S/c1-14-5-4-6-15(11-14)12-22-7-9-23(10-8-22)13-16-17(19)20-18(24-16)21(2)3/h4-6,11H,7-10,12-13H2,1-3H3
• InChIKey: HUEIIIBEBOPVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}-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): 2.288241
• LogD (pH = 7.4): 3.9739125
• Log P: 4.4074044
• 摩尔折射率: 105.0651 cm^3
• 极化性: 39.591873 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: 1.83
• LOG S: -2.42
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5