2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 756559
• 分子式: C21H29ClN2O4
• 平均质量: 408.91896
• 单一同位素质量: 408.1815851
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C21H29ClN2O4/c1-15-4-5-19(28-15)14-24-8-7-23(13-18(24)6-9-25)12-16-10-17(22)11-20(26-2)21(16)27-3/h4-5,10-11,18,25H,6-9,12-14H2,1-3H3
• InChIKey: QXQAFBIWLRQCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(5-chloro-2,3-dimethoxybenzyl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3393841
• LogD (pH = 7.4): 2.0270078
• Log P: 2.4643703
• 摩尔折射率: 111.3631 cm^3
• 极化性: 43.138927 Å^3
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.89
• LOG S: -2.13
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 6