(3S,4R)-3-ethyl-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-methylpiperidin-4-ol

• ChemBase编号: 865224
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C19H25N3O3/c1-4-15-13-21(10-9-19(15,2)24)18(23)14-11-20-22(12-14)16-7-5-6-8-17(16)25-3/h5-8,11-12,15,24H,4,9-10,13H2,1-3H3/t15-,19+/m0/s1
• InChIKey: LNKCGVVKJFENAH-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7219088
• LogD (pH = 7.4): 1.7219139
• Log P: 1.7219139
• 摩尔折射率: 97.1346 cm^3
• 极化性: 37.38863 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 2.23
• LOG S: -3.61
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4