1-{2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 743877
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(CC(=O)N2CCC(C(=O)N3CCOCC3)CC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCOCC1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C21H27N3O4/c25-19-6-5-16-3-1-2-4-18(16)24(19)15-20(26)22-9-7-17(8-10-22)21(27)23-11-13-28-14-12-23/h1-4,17H,5-15H2
• InChIKey: XTFDNCLOERELOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{2-[4-(morpholin-4-ylcarbonyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.284529
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0059029143
• LogD (pH = 7.4): -0.0059025474
• Log P: -0.0059025423
• 摩尔折射率: 104.074 cm^3
• 极化性: 40.10413 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.18
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3