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

• ChemBase编号: 480791
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C2CN(Cc3ccc(C(=O)O)cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-25-12-11-22-10-8-20-18(22)17-3-2-9-21(14-17)13-15-4-6-16(7-5-15)19(23)24/h4-8,10,17H,2-3,9,11-14H2,1H3,(H,23,24)
• InChIKey: NLECDJKRVLHIPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6850603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1214423
• LogD (pH = 7.4): -0.5262467
• Log P: -0.5258797
• 摩尔折射率: 96.8348 cm^3
• 极化性: 36.966602 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.14
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7