methyl 5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2-hydroxybenzoate

• ChemBase编号: 446894
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(C(=O)OC)c(ccc(c1)CN1CC(N(CC1)C(C)C)CC)O
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1ccc(c(c1)C(=O)OC)O
• InChI: InChI=1S/C18H28N2O3/c1-5-15-12-19(8-9-20(15)13(2)3)11-14-6-7-17(21)16(10-14)18(22)23-4/h6-7,10,13,15,21H,5,8-9,11-12H2,1-4H3
• InChIKey: YRCYOEWJEQLDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-2-hydroxybenzoate
• IUPAC传统名: methyl 5-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-2-hydroxybenzoate
• 别名: methyl 5-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-2-hydroxybenzoate

理论计算性质

JChem

• Acid pKa: 9.821168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5487535
• LogD (pH = 7.4): 2.0564754
• Log P: 3.3425505
• 摩尔折射率: 92.7672 cm^3
• 极化性: 36.08801 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.37
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6