1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 399824
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4ncsc4)cc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1[nH]c(cc1C)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H24N4O2S/c1-14-10-15(2)24-20(14)22(28)26-9-3-4-17(11-26)21(27)25-18-7-5-16(6-8-18)19-12-29-13-23-19/h5-8,10,12-13,17,24H,3-4,9,11H2,1-2H3,(H,25,27)
• InChIKey: PDXXJNVIKOOIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.630814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3392265
• LogD (pH = 7.4): 3.3392935
• Log P: 3.3392947
• 摩尔折射率: 116.2348 cm^3
• 极化性: 44.2296 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -6.76
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4