3-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 548273
• 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(Cc2cc(C(=O)O)ccc2)CC1)O
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C18H23N3O3/c1-20-10-7-19-17(20)16(22)14-5-8-21(9-6-14)12-13-3-2-4-15(11-13)18(23)24/h2-4,7,10-11,14,16,22H,5-6,8-9,12H2,1H3,(H,23,24)
• InChIKey: RTYIRNPDGWLISN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 3-({4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• 别名: 3-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5551891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.516475
• LogD (pH = 7.4): -1.2730682
• Log P: -1.2622725
• 摩尔折射率: 91.9356 cm^3
• 极化性: 35.131218 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