2-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}quinolin-4-ol

• ChemBase编号: 794372
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: n1c(cc(c2c1cccc2)O)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)cccc2)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C23H29N3O2/c1-17-7-8-20(28-17)16-26-11-9-18(10-12-26)14-25(2)15-19-13-23(27)21-5-3-4-6-22(21)24-19/h3-8,13,18H,9-12,14-16H2,1-2H3,(H,24,27)
• InChIKey: NFVOYOPQPGTWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}quinolin-4-ol
• 别名: 2-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}-4-quinolinol

理论计算性质

JChem

• Acid pKa: 8.502557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2345445
• LogD (pH = 7.4): 1.2380254
• Log P: 2.843787
• 摩尔折射率: 112.403 cm^3
• 极化性: 44.69685 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -3.6
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6