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

• ChemBase编号: 856161
• 分子式: C14H23ClN4O2
• 平均质量: 314.81102
• 单一同位素质量: 314.15095368
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1nn(c(c1Cl)C)C)C
• InChI: InChI=1S/C14H23ClN4O2/c1-10-11(15)12(16-18(10)4)13(20)19-7-5-6-14(21,9-19)8-17(2)3/h21H,5-9H2,1-4H3
• InChIKey: UQPIIUNFJZBGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5906055
• LogD (pH = 7.4): -0.9936196
• Log P: 0.6064304
• 摩尔折射率: 94.8279 cm^3
• 极化性: 31.629442 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.48
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3