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

• ChemBase编号: 458359
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H30N2O3/c1-16(2)8-10-22-12-11-21(15-19(22)9-13-23)14-17-4-6-18(7-5-17)20(24)25-3/h4-8,19,23H,9-15H2,1-3H3
• InChIKey: YCMUMHNQQDCVIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1906627
• LogD (pH = 7.4): 1.5796564
• Log P: 2.55611
• 摩尔折射率: 102.6222 cm^3
• 极化性: 39.546402 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -1.64
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7