2-butoxy-1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 403755
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: N1(C(=O)COCCCC)CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)COCCCC
• InChI: InChI=1S/C17H28N2O4/c1-2-3-10-22-14-17(21)19-8-7-18(15(12-19)6-9-20)13-16-5-4-11-23-16/h4-5,11,15,20H,2-3,6-10,12-14H2,1H3
• InChIKey: KTLQIANDXIILIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-butoxy-1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone
• 别名: 2-[4-(butoxyacetyl)-1-(2-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43006605
• LogD (pH = 7.4): 0.5745195
• Log P: 0.62830544
• 摩尔折射率: 88.4678 cm^3
• 极化性: 34.47183 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.41
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 9