(3S,4S)-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 642326
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H25N3O2/c1-3-25-20(12-15(2)23-25)22(27)24-11-10-19(21(26)14-24)18-9-8-16-6-4-5-7-17(16)13-18/h4-9,12-13,19,21,26H,3,10-11,14H2,1-2H3/t19-,21+/m0/s1
• InChIKey: PNYRPCONAIQDNC-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.461416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3708816
• LogD (pH = 7.4): 2.3709922
• Log P: 2.3709936
• 摩尔折射率: 117.5711 cm^3
• 极化性: 41.541405 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.33
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3