1-{[(4-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide

• ChemBase编号: 5603
• 分子式: C25H29ClN4O2
• 平均质量: 452.97636
• 单一同位素质量: 452.19790387
• SMILES: c1cc2c(cc1)cc(n2CC(=O)Nc1ccc(cc1)Cl)C(=O)NC1CCN(CC1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: BDLMBQRBNPDCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(4-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 1-{[(4-chlorophenyl)carbamoyl]methyl}-N-(1-isopropylpiperidin-4-yl)indole-2-carboxamide
• 别名: 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE

登记号

• PubChem SID: 160969031; 99444445
• PubChem CID: 6540268

理论计算性质

JChem

• LogD (pH = 7.4): 1.8585482
• Log P: 3.6065204
• 摩尔折射率: 129.679 cm^3
• 极化性: 50.2332 Å^3
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.290608
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.33896562

ALOGPS 2.1

• Log P: 4.49
• LOG S: -4.81
• 溶解度: 6.97e-03 g/l

详细说明

DrugBank - DB07974

Drug information: experimental