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

• ChemBase编号: 480345
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(nc(cs1)C(=O)N)N1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1scc(n1)C(=O)N
• InChI: InChI=1S/C18H24N4O3S/c1-25-15-4-2-3-13(9-15)10-21-6-7-22(11-14(21)5-8-23)18-20-16(12-26-18)17(19)24/h2-4,9,12,14,23H,5-8,10-11H2,1H3,(H2,19,24)
• InChIKey: FYOXHBCTDNXZTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.205538
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.06744332
• LogD (pH = 7.4): 1.3393245
• Log P: 1.5043693
• 摩尔折射率: 101.8285 cm^3
• 极化性: 38.54484 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.96
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 7