4-methoxy-N-(2-methoxyethyl)-2-{[1-(quinolin-8-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 327836
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2c3ncccc3ccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cccc2c1nccc2)OC
• InChI: InChI=1S/C26H31N3O4/c1-31-16-13-28-26(30)23-9-8-22(32-2)17-24(23)33-21-10-14-29(15-11-21)18-20-6-3-5-19-7-4-12-27-25(19)20/h3-9,12,17,21H,10-11,13-16,18H2,1-2H3,(H,28,30)
• InChIKey: RTVXTTFAFPXBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(quinolin-8-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(quinolin-8-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(8-quinolinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.198496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34972087
• LogD (pH = 7.4): 1.3848145
• Log P: 2.594178
• 摩尔折射率: 127.988 cm^3
• 极化性: 50.627316 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.44
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7