2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 717657
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H29N3O4/c1-12-10-20(8-6-18(12,24)7-9-25-5)16(23)11-21-14(3)17(15(4)22)13(2)19-21/h12,24H,6-11H2,1-5H3/t12-,18-/m1/s1
• InChIKey: KRDZCHAJZBDXAV-KZULUSFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• 别名: 1-(1-{2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.354217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8583087
• LogD (pH = 7.4): -0.8577928
• Log P: -0.8577862
• 摩尔折射率: 106.7448 cm^3
• 极化性: 36.499714 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.26
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6