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

• ChemBase编号: 540365
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C21H28N2O4/c1-16-3-8-20(27-16)15-23-11-10-22(14-19(23)9-12-24)13-17-4-6-18(7-5-17)21(25)26-2/h3-8,19,24H,9-15H2,1-2H3
• InChIKey: YFZDKACVPQHWER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18728217
• LogD (pH = 7.4): 1.5622927
• Log P: 2.179145
• 摩尔折射率: 105.6572 cm^3
• 极化性: 40.64262 Å^3
• 极化表面积: 66.15 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: 3.42
• LOG S: -1.68
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7