1-[(5-methylfuran-2-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 366300
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-15-4-5-18(26-15)14-23-11-8-21(9-12-23,20(24)25)27-17-6-7-19-16(13-17)3-2-10-22-19/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,24,25)
• InChIKey: OPHJGAUGFCWTFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(5-methyl-2-furyl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4598498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07869827
• LogD (pH = 7.4): -0.081285134
• Log P: -0.049179353
• 摩尔折射率: 100.1712 cm^3
• 极化性: 40.033497 Å^3
• 极化表面积: 75.8 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: 0.76
• LOG S: -4.59
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5