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

• ChemBase编号: 780945
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(CC2CCN(CC2)C)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCN(CC1)CC1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O3/c1-21-7-5-16(6-8-21)14-22-9-11-23(12-10-22)15-17-3-4-19(26-2)18(13-17)20(24)25/h3-4,13,16H,5-12,14-15H2,1-2H3,(H,24,25)
• InChIKey: HOQKMIDFDKDFCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.59382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.839856
• LogD (pH = 7.4): -2.0797129
• Log P: -1.1675184
• 摩尔折射率: 104.6393 cm^3
• 极化性: 40.387344 Å^3
• 极化表面积: 56.25 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: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.75
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6