2-{4-[(4-ethynylphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 674484
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(CN(Cc2ccc(C#C)cc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C21H26N2O2/c1-3-18-5-7-19(8-6-18)14-22-11-12-23(20(15-22)10-13-24)16-21-9-4-17(2)25-21/h1,4-9,20,24H,10-16H2,2H3
• InChIKey: BKDKBPGSKPAQKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1540107
• LogD (pH = 7.4): 1.6119844
• Log P: 2.3265033
• 摩尔折射率: 98.8042 cm^3
• 极化性: 38.805927 Å^3
• 极化表面积: 39.85 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: 3.72
• LOG S: -1.74
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 7