(3R,4R)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 466715
• 分子式: C16H27N3O4
• 平均质量: 325.40328
• 单一同位素质量: 325.20015636
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CC[C@]([C@@H](C1)O)(O)CC)C
• InChI: InChI=1S/C16H27N3O4/c1-4-16(22)6-7-18(11-14(16)20)15(21)13-10-12(3)17-19(13)8-9-23-5-2/h10,14,20,22H,4-9,11H2,1-3H3/t14-,16-/m1/s1
• InChIKey: QRNQOAPMJQGADH-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• LogD (pH = 7.4): -0.5088358
• Log P: -0.508834
• 摩尔折射率: 98.0779 cm^3
• 极化性: 33.187904 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.381497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.50894

Provided by Chembridge

• Log P: -0.9
• LOG S: -2.11
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2