2-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 384747
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2c(C(=O)O)cccc2)CC1)O
• Canonical SMILES: OC(=O)c1ccccc1CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C18H23N3O3/c1-20-11-8-19-17(20)16(22)13-6-9-21(10-7-13)12-14-4-2-3-5-15(14)18(23)24/h2-5,8,11,13,16,22H,6-7,9-10,12H2,1H3,(H,23,24)
• InChIKey: CMERMHVCFWIHFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-({4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• 别名: 2-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.230638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5280685
• LogD (pH = 7.4): -1.2734699
• Log P: -1.2716919
• 摩尔折射率: 91.9356 cm^3
• 极化性: 35.131535 Å^3
• 极化表面积: 78.59 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: 2
• Log P: 1.2
• LOG S: -2.63
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5