N-{1-[4-(quinolin-5-yloxy)piperidine-4-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 772835
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)C2(Oc3c4c(nccc4)ccc3)CCNCC2)CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)C1(CCNCC1)Oc1cccc2c1cccn2
• InChI: InChI=1S/C21H26N4O3/c1-15(26)24-16-7-13-25(14-16)20(27)21(8-11-22-12-9-21)28-19-6-2-5-18-17(19)4-3-10-23-18/h2-6,10,16,22H,7-9,11-14H2,1H3,(H,24,26)
• InChIKey: POUDHVICRRMZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(quinolin-5-yloxy)piperidine-4-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[4-(quinolin-5-yloxy)piperidine-4-carbonyl]pyrrolidin-3-yl}acetamide
• 别名: N-(1-{[4-(quinolin-5-yloxy)piperidin-4-yl]carbonyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.464734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3474343
• LogD (pH = 7.4): -2.2441258
• Log P: -0.06640797
• 摩尔折射率: 104.2991 cm^3
• 极化性: 42.202087 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.36
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4