1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 415666
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(O)(CO)CCC2)cc1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H25N3O3/c1-14-10-15(2)22(20-14)11-16-4-6-17(7-5-16)18(24)21-9-3-8-19(25,12-21)13-23/h4-7,10,23,25H,3,8-9,11-13H2,1-2H3
• InChIKey: IUNJDRMMMZDTTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7608639
• LogD (pH = 7.4): 0.7635969
• Log P: 0.7636321
• 摩尔折射率: 107.8724 cm^3
• 极化性: 36.41967 Å^3
• 极化表面积: 78.59 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: -0.3
• LOG S: -2.76
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4