1-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 685995
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1n[nH]c(c1C)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H25ClN4O2/c1-13-16(14-5-7-15(20)8-6-14)21-22-17(13)18(25)24-10-4-9-19(26,12-24)11-23(2)3/h5-8,26H,4,9-12H2,1-3H3,(H,21,22)
• InChIKey: HINFWASBUHVYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-{[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]carbonyl}-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 11.588292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8331906
• LogD (pH = 7.4): 0.763774
• Log P: 2.3638408
• 摩尔折射率: 104.5171 cm^3
• 极化性: 40.693798 Å^3
• 极化表面积: 72.46 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: 0.79
• LOG S: -2.62
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4