2-methoxy-5-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 431834
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(C2CCN(CC2)C)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H29N3O3/c1-20-7-5-16(6-8-20)22-11-9-21(10-12-22)14-15-3-4-18(25-2)17(13-15)19(23)24/h3-4,13,16H,5-12,14H2,1-2H3,(H,23,24)
• InChIKey: HAFUDVKYJRBKPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-methoxy-5-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}benzoic acid
• 别名: 2-methoxy-5-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3094451
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3824158
• LogD (pH = 7.4): -1.768107
• Log P: -1.5632836
• 摩尔折射率: 99.8213 cm^3
• 极化性: 38.546185 Å^3
• 极化表面积: 56.25 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: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.41
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5