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

• ChemBase编号: 481826
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-3-25-15(2)20(13-23-25)22(27)24-11-10-19(21(26)14-24)18-9-8-16-6-4-5-7-17(16)12-18/h4-9,12-13,19,21,26H,3,10-11,14H2,1-2H3/t19-,21+/m0/s1
• InChIKey: ZPGWPFYAOJADRW-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.461481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5191395
• LogD (pH = 7.4): 2.5191832
• Log P: 2.5191836
• 摩尔折射率: 118.2518 cm^3
• 极化性: 41.541565 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