1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperidine-4-carboxamide

• ChemBase编号: 506131
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C19H23N3O2/c20-18(23)12-4-6-22(7-5-12)11-16-9-15-8-13-2-1-3-14(13)10-17(15)21-19(16)24/h8-10,12H,1-7,11H2,(H2,20,23)(H,21,24)
• InChIKey: ZPMJVOCMNOWIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({2-oxo-1H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)piperidine-4-carboxamide
• 别名: 1-[(2-oxo-2,6,7,8-tetrahydro-1H-cyclopenta[g]quinolin-3-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.823059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2628554
• LogD (pH = 7.4): 0.46726215
• Log P: 1.6945218
• 摩尔折射率: 96.2231 cm^3
• 极化性: 35.686085 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.19
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 3