7-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 509325
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C21H23N3O3/c1-27-16-6-4-5-14(11-16)19-7-2-3-10-24(19)21(26)15-8-9-17-18(12-15)23-20(25)13-22-17/h4-6,8-9,11-12,19,22H,2-3,7,10,13H2,1H3,(H,23,25)
• InChIKey: MNVWPELBEGXJDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-{[2-(3-methoxyphenyl)piperidin-1-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.866044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1599905
• LogD (pH = 7.4): 2.1599894
• Log P: 2.1599908
• 摩尔折射率: 106.3155 cm^3
• 极化性: 39.041874 Å^3
• 极化表面积: 70.67 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: 1.8
• LOG S: -3.4
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3