methyl 4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}benzoate

• ChemBase编号: 550813
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H29N3O3/c1-17-4-3-5-20(23-17)15-25-12-11-24(16-21(25)10-13-26)14-18-6-8-19(9-7-18)22(27)28-2/h3-9,21,26H,10-16H2,1-2H3
• InChIKey: NEXDYMYWFYKZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}benzoate
• 别名: methyl 4-({3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26880187
• LogD (pH = 7.4): 1.4673185
• Log P: 1.9145067
• 摩尔折射率: 110.029 cm^3
• 极化性: 42.877583 Å^3
• 极化表面积: 65.9 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: 2.75
• LOG S: -1.9
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7