3-({2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)-5-methoxybenzoic acid

• ChemBase编号: 562132
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: c1(C(=O)NCCN2CCC(CC2)CO)cc(C(=O)O)cc(c1)OC
• Canonical SMILES: OCC1CCN(CC1)CCNC(=O)c1cc(OC)cc(c1)C(=O)O
• InChI: InChI=1S/C17H24N2O5/c1-24-15-9-13(8-14(10-15)17(22)23)16(21)18-4-7-19-5-2-12(11-20)3-6-19/h8-10,12,20H,2-7,11H2,1H3,(H,18,21)(H,22,23)
• InChIKey: BFNUFGSRJITKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)-5-methoxybenzoic acid
• IUPAC传统名: 3-({2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}carbamoyl)-5-methoxybenzoic acid
• 别名: 3-[({2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}amino)carbonyl]-5-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.5460186
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3791955
• LogD (pH = 7.4): -2.4686272
• Log P: -2.379452
• 摩尔折射率: 90.3139 cm^3
• 极化性: 34.211136 Å^3
• 极化表面积: 99.1 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: 3
• Log P: 0.36
• LOG S: -1.96
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 7