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

• ChemBase编号: 737153
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2CC(CN(C)C)(CO)CCC2)cccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Nc1ccccc1n1nc(cc1C)C)CN(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16-12-17(2)26(23-16)19-9-6-5-8-18(19)22-20(28)25-11-7-10-21(14-25,15-27)13-24(3)4/h5-6,8-9,12,27H,7,10-11,13-15H2,1-4H3,(H,22,28)
• InChIKey: YBCNFIDGXOYDTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.482032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5934374
• LogD (pH = 7.4): 0.09018078
• Log P: 1.4820569
• 摩尔折射率: 113.7819 cm^3
• 极化性: 43.096424 Å^3
• 极化表面积: 73.63 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.6
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5