1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 392102
• 分子式: C20H26ClN3O3
• 平均质量: 391.89174
• 单一同位素质量: 391.16626939
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC(C(=O)NC(COC)C)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)C
• InChI: InChI=1S/C20H26ClN3O3/c1-12(11-27-3)22-19(25)14-6-8-24(9-7-14)20(26)18-13(2)16-10-15(21)4-5-17(16)23-18/h4-5,10,12,14,23H,6-9,11H2,1-3H3,(H,22,25)
• InChIKey: LYQJBDOLXKWGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
• 别名: 1-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-N-(2-methoxy-1-methylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.400509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2669108
• LogD (pH = 7.4): 2.2669106
• Log P: 2.266911
• 摩尔折射率: 106.3029 cm^3
• 极化性: 41.595165 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -5.09
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4