2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1H-indol-4-ylmethyl)-5-methoxybenzamide

• ChemBase编号: 345455
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(C(=O)NCc2c3c([nH]cc3)ccc2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cccc2c1cc[nH]2)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C26H29N3O4/c1-32-20-7-8-24(33-19-10-13-29(14-11-19)26(31)17-5-6-17)22(15-20)25(30)28-16-18-3-2-4-23-21(18)9-12-27-23/h2-4,7-9,12,15,17,19,27H,5-6,10-11,13-14,16H2,1H3,(H,28,30)
• InChIKey: OXWXNJKFTSVDKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.659744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.588951
• LogD (pH = 7.4): 2.588951
• Log P: 2.5889513
• 摩尔折射率: 125.7801 cm^3
• 极化性: 49.3119 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: 1.99
• LOG S: -5.76
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6