(4S)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 856219
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cc(nn1CCOCC)C
• InChI: InChI=1S/C18H31N3O4/c1-6-25-10-9-21-15(11-14(2)19-21)16(22)20-8-7-18(23,13-24-5)17(3,4)12-20/h11,23H,6-10,12-13H2,1-5H3/t18-/m1/s1
• InChIKey: DWRHDKAWGONTDZ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22672361
• LogD (pH = 7.4): 0.22682834
• Log P: 0.22682998
• 摩尔折射率: 107.511 cm^3
• 极化性: 36.920742 Å^3
• 极化表面积: 76.82 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: -0.24
• LOG S: -2.88
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7