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

• ChemBase编号: 742914
• 分子式: C17H20F2N4O2S
• 平均质量: 382.4281064
• 单一同位素质量: 382.12750334
• SMILES: c1(nc(cs1)C(=O)N)N1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1scc(n1)C(=O)N
• InChI: InChI=1S/C17H20F2N4O2S/c18-13-2-1-11(7-14(13)19)8-22-4-5-23(9-12(22)3-6-24)17-21-15(10-26-17)16(20)25/h1-2,7,10,12,24H,3-6,8-9H2,(H2,20,25)
• InChIKey: MMBCDEMONSJIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-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): 1.1842104
• LogD (pH = 7.4): 1.9219395
• Log P: 1.9474444
• 摩尔折射率: 95.7981 cm^3
• 极化性: 35.496563 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: -0.25
• LOG S: -3.08
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6