2-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 643378
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(nc(cs1)C(=O)N)N1CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1scc(n1)C(=O)N
• InChI: InChI=1S/C18H24N4O2S/c1-13-2-4-14(5-3-13)10-21-7-8-22(11-15(21)6-9-23)18-20-16(12-25-18)17(19)24/h2-5,12,15,23H,6-11H2,1H3,(H2,19,24)
• InChIKey: QCSMPTSTFNFZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[3-(2-hydroxyethyl)-4-(4-methylbenzyl)-1-piperazinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.205538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28705028
• LogD (pH = 7.4): 1.8778154
• Log P: 2.175462
• 摩尔折射率: 100.4065 cm^3
• 极化性: 37.76693 Å^3
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.31
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6