N-(1-ethyl-2-methyl-1H-indol-5-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 435870
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(cc2c1ccc(NC(=O)N1CCC(Cc3nc(no3)C)CC1)c2)C)CC
• Canonical SMILES: CCn1c(C)cc2c1ccc(c2)NC(=O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C21H27N5O2/c1-4-26-14(2)11-17-13-18(5-6-19(17)26)23-21(27)25-9-7-16(8-10-25)12-20-22-15(3)24-28-20/h5-6,11,13,16H,4,7-10,12H2,1-3H3,(H,23,27)
• InChIKey: QEFJVTYHEARKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-2-methyl-1H-indol-5-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(1-ethyl-2-methylindol-5-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• 别名: N-(1-ethyl-2-methyl-1H-indol-5-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.196827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3150823
• LogD (pH = 7.4): 3.315082
• Log P: 3.3150828
• 摩尔折射率: 111.3251 cm^3
• 极化性: 41.771442 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.15
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4