(3S,4R)-3-ethyl-4-methyl-1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-ol

• ChemBase编号: 517773
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C18H24N4O2/c1-4-14-12-21(10-8-18(14,3)24)17(23)15-11-20-22(13(15)2)16-7-5-6-9-19-16/h5-7,9,11,14,24H,4,8,10,12H2,1-3H3/t14-,18+/m0/s1
• InChIKey: QZOZSDNGQYVTAY-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-[5-methyl-1-(pyridin-2-yl)pyrazole-4-carbonyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)carbonyl]piperidin-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): 1.4558822
• LogD (pH = 7.4): 1.4559311
• Log P: 1.4559317
• 摩尔折射率: 93.9777 cm^3
• 极化性: 35.072968 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.17
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3