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

• ChemBase编号: 855250
• 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(Cc2nc3c(cc2)cccc3)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccc2c(n1)cccc2)OC
• InChI: InChI=1S/C26H31N3O4/c1-31-16-13-27-26(30)23-10-9-22(32-2)17-25(23)33-21-11-14-29(15-12-21)18-20-8-7-19-5-3-4-6-24(19)28-20/h3-10,17,21H,11-16,18H2,1-2H3,(H,27,30)
• InChIKey: PPUKLLKMYBHPST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.78459203
• LogD (pH = 7.4): 2.3766248
• Log P: 2.67565
• 摩尔折射率: 127.4658 cm^3
• 极化性: 50.627407 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: -4.54
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7