2-[3-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 648589
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: n1(cc(c2c1cccc2)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C26H31N3O3/c1-18(2)32-22-9-5-7-19(13-22)26(31)20-8-6-12-28(14-20)15-21-16-29(17-25(27)30)24-11-4-3-10-23(21)24/h3-5,7,9-11,13,16,18,20H,6,8,12,14-15,17H2,1-2H3,(H2,27,30)
• InChIKey: MHQKFKXPZLTYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-(3-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[3-(3-isopropoxybenzoyl)-1-piperidinyl]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.968057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48574886
• LogD (pH = 7.4): 2.1927733
• Log P: 3.50709
• 摩尔折射率: 126.1663 cm^3
• 极化性: 49.971313 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -3.89
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 7