1-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 858394
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: N1(C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H26N2O3S/c1-14-3-4-18(24-14)12-21-7-6-20(11-17(21)5-8-22)10-16-9-19(15(2)23)25-13-16/h3-4,9,13,17,22H,5-8,10-12H2,1-2H3
• InChIKey: GJOSIVSIZWYCFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.873086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1525048
• LogD (pH = 7.4): 1.5052644
• Log P: 1.646197
• 摩尔折射率: 100.9246 cm^3
• 极化性: 38.636593 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 2.67
• LOG S: -1.0
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7