N-{6-methoxy-2-oxo-4-[1-(propan-2-yl)piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

• ChemBase编号: 340742
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c12c(C(CC(=O)N1)C1CCN(CC1)C(C)C)cc(c(c2)NC(=O)C)OC
• Canonical SMILES: COc1cc2c(cc1NC(=O)C)NC(=O)CC2C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H29N3O3/c1-12(2)23-7-5-14(6-8-23)15-10-20(25)22-17-11-18(21-13(3)24)19(26-4)9-16(15)17/h9,11-12,14-15H,5-8,10H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: PWNDOAMFAYQNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{6-methoxy-2-oxo-4-[1-(propan-2-yl)piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide
• IUPAC传统名: N-[4-(1-isopropylpiperidin-4-yl)-6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl]acetamide
• 别名: N-[4-(1-isopropylpiperidin-4-yl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.41922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.776978
• LogD (pH = 7.4): -0.5733824
• Log P: 1.6317515
• 摩尔折射率: 104.9026 cm^3
• 极化性: 39.248493 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.75
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4