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

• ChemBase编号: 598645
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: c1(c(nn(c1C)CCC(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C)C)C(=O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H31N3O4/c1-13-12-21(10-7-19(13,25)8-11-26-5)17(24)6-9-22-15(3)18(16(4)23)14(2)20-22/h13,25H,6-12H2,1-5H3/t13-,19-/m1/s1
• InChIKey: RSWKIFNDGNNQPC-BFUOFWGJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6214026
• LogD (pH = 7.4): -0.6207814
• Log P: -0.62077343
• 摩尔折射率: 111.4442 cm^3
• 极化性: 38.33349 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.5
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7