(1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-3-ethylpiperidin-3-yl)methanol

• ChemBase编号: 398440
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(CO)(CCC2)CC)cccc1
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C20H29N3O/c1-4-20(15-24)10-7-11-22(14-20)13-18-8-5-6-9-19(18)23-17(3)12-16(2)21-23/h5-6,8-9,12,24H,4,7,10-11,13-15H2,1-3H3
• InChIKey: SVHNEZDOXXGXMF-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-ethylpiperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-3-ethylpiperidin-3-yl)methanol
• 别名: {1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-ethylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.071734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1462439
• LogD (pH = 7.4): 1.4141144
• Log P: 3.0885298
• 摩尔折射率: 100.091 cm^3
• 极化性: 38.946808 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.51
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5