1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 551496
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: N1(C(=O)CCc2cn(nc2)C)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C14H23N3O3/c1-3-14(20)6-7-17(10-12(14)18)13(19)5-4-11-8-15-16(2)9-11/h8-9,12,18,20H,3-7,10H2,1-2H3/t12-,14-/m1/s1
• InChIKey: HIBXCAUGOVWZMZ-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (3R*,4R*)-4-ethyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44540706
• LogD (pH = 7.4): -0.44530544
• Log P: -0.44530368
• 摩尔折射率: 86.4692 cm^3
• 极化性: 29.073242 Å^3
• 极化表面积: 78.59 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: 2
• Log P: -0.26
• LOG S: -2.34
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4