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

• ChemBase编号: 675154
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(CN(CC1)Cc1ccc(C(=O)OC)cc1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C18H28N2O3/c1-14(2)20-10-9-19(13-17(20)8-11-21)12-15-4-6-16(7-5-15)18(22)23-3/h4-7,14,17,21H,8-13H2,1-3H3
• InChIKey: RTPGUTIRKLDUEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1077474
• LogD (pH = 7.4): 0.5749008
• Log P: 1.9682469
• 摩尔折射率: 92.6714 cm^3
• 极化性: 36.10142 Å^3
• 极化表面积: 53.01 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: 2.8
• LOG S: -1.17
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5