1-({3-[(dimethylamino)methyl]phenyl}methyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 659282
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(CC1)Cc1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)CN1CCC(CC1)(C(=O)O)n1ccnc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-16-21-9-12-24(16)20(19(25)26)7-10-23(11-8-20)15-18-6-4-5-17(13-18)14-22(2)3/h4-6,9,12-13H,7-8,10-11,14-15H2,1-3H3,(H,25,26)
• InChIKey: KMHUHWPAGARGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(dimethylamino)methyl]phenyl}methyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-({3-[(dimethylamino)methyl]phenyl}methyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{3-[(dimethylamino)methyl]benzyl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2535064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.840708
• LogD (pH = 7.4): -2.3072712
• Log P: -1.273236
• 摩尔折射率: 103.081 cm^3
• 极化性: 39.7415 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -5.04
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6