4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-(quinolin-4-ylmethyl)benzamide

• ChemBase编号: 625438
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCc3c4c(ncc3)cccc4)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1ccnc2c1cccc2
• InChI: InChI=1S/C25H27N3O4/c1-17(29)28-13-10-20(11-14-28)32-23-8-7-18(15-24(23)31-2)25(30)27-16-19-9-12-26-22-6-4-3-5-21(19)22/h3-9,12,15,20H,10-11,13-14,16H2,1-2H3,(H,27,30)
• InChIKey: DIYRXPHTXAWUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-(quinolin-4-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-(quinolin-4-ylmethyl)benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxy-N-(4-quinolinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.621926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8364044
• LogD (pH = 7.4): 1.8676333
• Log P: 1.8680478
• 摩尔折射率: 121.2157 cm^3
• 极化性: 47.769245 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 1.25
• LOG S: -4.78
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5