methyl 2-hydroxy-5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}benzoate

• ChemBase编号: 452307
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)OC)c(ccc(c1)CN1CCN(c2ncccc2C)CC1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H23N3O3/c1-14-4-3-7-20-18(14)22-10-8-21(9-11-22)13-15-5-6-17(23)16(12-15)19(24)25-2/h3-7,12,23H,8-11,13H2,1-2H3
• InChIKey: UDMWYHJXWMUEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 2-hydroxy-5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}benzoate
• 别名: methyl 2-hydroxy-5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 9.677885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1334429
• LogD (pH = 7.4): 3.7664015
• Log P: 3.8930006
• 摩尔折射率: 98.3533 cm^3
• 极化性: 36.95707 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.54
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5