4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methoxy-1H-indol-2-yl)methyl]benzamide

• ChemBase编号: 327558
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2[nH]c3c(c2)cc(cc3)OC)cc1)C1CC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C26H29N3O4/c1-32-23-8-9-24-19(15-23)14-20(28-24)16-27-25(30)17-4-6-21(7-5-17)33-22-10-12-29(13-11-22)26(31)18-2-3-18/h4-9,14-15,18,22,28H,2-3,10-13,16H2,1H3,(H,27,30)
• InChIKey: PKQHUAVRTUAXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methoxy-1H-indol-2-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methoxy-1H-indol-2-yl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(5-methoxy-1H-indol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.067932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5089521
• LogD (pH = 7.4): 2.5089526
• Log P: 2.5089526
• 摩尔折射率: 125.6576 cm^3
• 极化性: 49.309605 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -5.94
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6