2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(quinoxalin-6-ylmethyl)benzamide

• ChemBase编号: 466924
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(C(=O)N(Cc2cc3nccnc3cc2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1ccc2c(c1)nccn2)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H28N4O4/c1-17(30)29-12-8-19(9-13-29)33-24-7-5-20(32-3)15-21(24)25(31)28(2)16-18-4-6-22-23(14-18)27-11-10-26-22/h4-7,10-11,14-15,19H,8-9,12-13,16H2,1-3H3
• InChIKey: JNIVQKFJWHSNNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(quinoxalin-6-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(quinoxalin-6-ylmethyl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-methyl-N-(6-quinoxalinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2598368
• LogD (pH = 7.4): 1.259901
• Log P: 1.2599019
• 摩尔折射率: 123.5835 cm^3
• 极化性: 48.72479 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.81
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5