2-{4-[(dimethylamino)methyl]phenyl}-N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 364368
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(NC(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)c(c(nn1C)C)CC
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)N1CCCCC1c1ccc(cc1)CN(C)C)C
• InChI: InChI=1S/C22H33N5O/c1-6-19-16(2)24-26(5)21(19)23-22(28)27-14-8-7-9-20(27)18-12-10-17(11-13-18)15-25(3)4/h10-13,20H,6-9,14-15H2,1-5H3,(H,23,28)
• InChIKey: ZXHNRZRLAZNHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(dimethylamino)methyl]phenyl}-N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-{4-[(dimethylamino)methyl]phenyl}-N-(4-ethyl-2,5-dimethylpyrazol-3-yl)piperidine-1-carboxamide
• 别名: 2-{4-[(dimethylamino)methyl]phenyl}-N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.720182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34987694
• LogD (pH = 7.4): 1.9806403
• Log P: 3.5072773
• 摩尔折射率: 126.749 cm^3
• 极化性: 43.557854 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.82
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5