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

• ChemBase编号: 764317
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: N1(C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H26N2O2S/c1-12(2)18-6-5-17(10-15(18)4-7-19)9-14-8-16(13(3)20)21-11-14/h8,11-12,15,19H,4-7,9-10H2,1-3H3
• InChIKey: NHRZOFBTIZFRGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.873087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.922668
• LogD (pH = 7.4): 0.8251829
• Log P: 1.4352988
• 摩尔折射率: 87.9388 cm^3
• 极化性: 34.087593 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.14
• LOG S: -0.16
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5