N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 482016
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-15-6-7-17(28-15)14-25-10-8-16(9-11-25)13-23-22(27)19-12-21(26)24-20-5-3-2-4-18(19)20/h2-7,12,16H,8-11,13-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: XWZUQAOKJVPXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.367603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.915389
• LogD (pH = 7.4): 0.83223075
• Log P: 1.976651
• 摩尔折射率: 110.4196 cm^3
• 极化性: 41.10579 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.67
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 5