4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(quinoxalin-6-ylmethyl)benzamide

• ChemBase编号: 695459
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2cc3nccnc3cc2)C)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N(Cc1ccc2c(c1)nccn2)C)C1CC1
• InChI: InChI=1S/C26H28N4O3/c1-29(17-18-2-9-23-24(16-18)28-13-12-27-23)25(31)19-5-7-21(8-6-19)33-22-10-14-30(15-11-22)26(32)20-3-4-20/h2,5-9,12-13,16,20,22H,3-4,10-11,14-15,17H2,1H3
• InChIKey: XIKHHNWADDFDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(quinoxalin-6-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(quinoxalin-6-ylmethyl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-methyl-N-(6-quinoxalinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.197304
• LogD (pH = 7.4): 2.1973686
• Log P: 2.1973693
• 摩尔折射率: 124.5195 cm^3
• 极化性: 49.159367 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -4.53
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6