N-[3-(1H-indol-2-yl)phenyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 759181
• 分子式: C24H23N5O2S
• 平均质量: 445.53672
• 单一同位素质量: 445.157246
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4[nH]c5c(c4)cccc5)ccc3)CC2)c(nns1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1snnc1C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H23N5O2S/c1-15-22(32-28-27-15)24(31)29-11-9-16(10-12-29)23(30)25-19-7-4-6-17(13-19)21-14-18-5-2-3-8-20(18)26-21/h2-8,13-14,16,26H,9-12H2,1H3,(H,25,30)
• InChIKey: VXOXUWKNXBYZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine-4-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.810924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2971864
• LogD (pH = 7.4): 3.2971864
• Log P: 3.2971864
• 摩尔折射率: 126.3628 cm^3
• 极化性: 49.114044 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 2.18
• LOG S: -6.88
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4