1-(2-acetamidoacetyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 712776
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(C(=O)CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c1-13(23)21-12-17(24)22-9-6-19(7-10-22,18(25)26)27-15-4-5-16-14(11-15)3-2-8-20-16/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,21,23)(H,25,26)
• InChIKey: LINNXEVQZPXUHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-acetamidoacetyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-acetamidoacetyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(acetylamino)acetyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4627824
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0773652
• LogD (pH = 7.4): -3.5002863
• Log P: -1.3142657
• 摩尔折射率: 95.0927 cm^3
• 极化性: 38.25975 Å^3
• 极化表面积: 108.83 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: -0.11
• LOG S: -3.12
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 5