4-(1H-1,3-benzodiazol-1-yl)-1-(3-methyl-1,2-oxazole-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 567664
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: n1(C2(C(=O)O)CCN(C(=O)c3onc(c3)C)CC2)cnc2c1cccc2
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C18H18N4O4/c1-12-10-15(26-20-12)16(23)21-8-6-18(7-9-21,17(24)25)22-11-19-13-4-2-3-5-14(13)22/h2-5,10-11H,6-9H2,1H3,(H,24,25)
• InChIKey: KBDCOGFPHUJDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-(3-methyl-1,2-oxazole-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-(3-methyl-1,2-oxazole-5-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-[(3-methylisoxazol-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7905955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60696363
• LogD (pH = 7.4): -2.0857027
• Log P: -0.4415677
• 摩尔折射率: 92.2934 cm^3
• 极化性: 35.702328 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.08
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3