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

• ChemBase编号: 730333
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H28N2O3/c1-16-6-7-21(26-16)15-23-10-9-22(14-20(23)8-11-24)13-18-4-3-5-19(12-18)17(2)25/h3-7,12,20,24H,8-11,13-15H2,1-2H3
• InChIKey: DAJGFWYZUQKPKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.68458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04050131
• LogD (pH = 7.4): 1.5245491
• Log P: 1.7333156
• 摩尔折射率: 104.0347 cm^3
• 极化性: 39.955894 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: 2.89
• LOG S: -1.1
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 7