1-(1H-imidazol-2-ylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 677382
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ncc[nH]1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H20N4O3/c24-18(25)19(5-10-23(11-6-19)13-17-21-8-9-22-17)26-15-3-4-16-14(12-15)2-1-7-20-16/h1-4,7-9,12H,5-6,10-11,13H2,(H,21,22)(H,24,25)
• InChIKey: ALFLSNIUFJBZMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.023478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5680445
• LogD (pH = 7.4): -1.1116579
• Log P: -0.56907886
• 摩尔折射率: 94.9124 cm^3
• 极化性: 38.21995 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: -1.08
• LOG S: -2.92
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5