6-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 865179
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N1CCC(CN3CCOCC3)CC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C19H24N4O4/c24-17-18(25)21-16-11-14(1-2-15(16)20-17)19(26)23-5-3-13(4-6-23)12-22-7-9-27-10-8-22/h1-2,11,13H,3-10,12H2,(H,20,24)(H,21,25)
• InChIKey: ZVJBAZQHFZGLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-1,4-dihydro-2,3-quinoxalinedione

理论计算性质

JChem

• Acid pKa: 10.03282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.141377
• LogD (pH = 7.4): -0.39795414
• Log P: 0.19850525
• 摩尔折射率: 103.1506 cm^3
• 极化性: 37.745113 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.35
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 3