1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 405932
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(Cc2nc(c[nH]2)C)CC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-14-12-22-18(23-14)13-24-9-6-20(7-10-24,19(25)26)27-16-4-5-17-15(11-16)3-2-8-21-17/h2-5,8,11-12H,6-7,9-10,13H2,1H3,(H,22,23)(H,25,26)
• InChIKey: GEYBZFWMAIYRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9821968
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9074123
• LogD (pH = 7.4): -1.3631791
• Log P: -0.9030552
• 摩尔折射率: 99.5039 cm^3
• 极化性: 39.985157 Å^3
• 极化表面积: 91.34 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: 6
• 质子供体: 2
• Log P: -0.81
• LOG S: -3.25
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5