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

• ChemBase编号: 428386
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C22H23N3O3/c1-16-4-2-6-18(24-16)15-25-12-9-22(10-13-25,21(26)27)28-19-7-8-20-17(14-19)5-3-11-23-20/h2-8,11,14H,9-10,12-13,15H2,1H3,(H,26,27)
• InChIKey: KBDHRJNPSJMHRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1575162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3265678
• LogD (pH = 7.4): -0.5111607
• Log P: -0.3062522
• 摩尔折射率: 104.543 cm^3
• 极化性: 42.27612 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 0.09
• LOG S: -2.8
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5