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

• ChemBase编号: 689808
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)C3NCC=C3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1NCC=C1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H27N5O2/c1-15-14-16(2)27(25-15)19-7-5-18(6-8-19)24-21(28)17-9-12-26(13-10-17)22(29)20-4-3-11-23-20/h3-8,14,17,20,23H,9-13H2,1-2H3,(H,24,28)
• InChIKey: ORCPIQPXHCJUGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.222574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6765875
• LogD (pH = 7.4): -0.305816
• Log P: 1.417324
• 摩尔折射率: 115.2506 cm^3
• 极化性: 43.416992 Å^3
• 极化表面积: 79.26 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: 2.28
• LOG S: -4.02
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4