1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 625774
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(CN(C)C)(O)CCC2)cccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccccc1n1nc(cc1C)C)C
• InChI: InChI=1S/C20H30N4O/c1-16-12-17(2)24(21-16)19-9-6-5-8-18(19)13-23-11-7-10-20(25,15-23)14-22(3)4/h5-6,8-9,12,25H,7,10-11,13-15H2,1-4H3
• InChIKey: FULAOTMWGZXREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0339315
• LogD (pH = 7.4): -0.34322307
• Log P: 2.0492682
• 摩尔折射率: 104.1158 cm^3
• 极化性: 40.46918 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