1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 410431
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(CN(C)C)(O)CCC2)ccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H30N4O/c1-16-11-17(2)24(21-16)19-8-5-7-18(12-19)13-23-10-6-9-20(25,15-23)14-22(3)4/h5,7-8,11-12,25H,6,9-10,13-15H2,1-4H3
• InChIKey: OMAXFPXRQFKXQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.041841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.005945
• LogD (pH = 7.4): -0.31865942
• Log P: 2.0492682
• 摩尔折射率: 104.1158 cm^3
• 极化性: 40.46812 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 2.27
• LOG S: -2.63
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5