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

• ChemBase编号: 761077
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(CN(CC1)Cc1ccc(C(=O)OC)cc1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C21H33N3O3/c1-22-10-7-19(8-11-22)24-13-12-23(16-20(24)9-14-25)15-17-3-5-18(6-4-17)21(26)27-2/h3-6,19-20,25H,7-16H2,1-2H3
• InChIKey: VPPROKLVPGAREZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1255665
• LogD (pH = 7.4): -0.9825342
• Log P: 1.22167
• 摩尔折射率: 108.9551 cm^3
• 极化性: 42.425186 Å^3
• 极化表面积: 56.25 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -0.72
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6