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

• ChemBase编号: 778315
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1n[nH]c(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-3-18(25)8-9-22(10-14(18)23)17(24)16-11(2)15(20-21-16)12-4-6-13(19)7-5-12/h4-7,14,23,25H,3,8-10H2,1-2H3,(H,20,21)/t14-,18-/m1/s1
• InChIKey: GKMAZFLBHBXRTP-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.582465
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0768273
• LogD (pH = 7.4): 2.0768013
• Log P: 2.0768292
• 摩尔折射率: 97.0885 cm^3
• 极化性: 37.961258 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.87
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3