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

• ChemBase编号: 770823
• 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)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-2-12-25-20(9-11-23-25)22(27)24-13-10-19(21(26)15-24)18-8-7-16-5-3-4-6-17(16)14-18/h3-9,11,14,19,21,26H,2,10,12-13,15H2,1H3/t19-,21+/m0/s1
• InChIKey: HFMPKZAGXLDGLA-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(naphthalen-2-yl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(naphthalen-2-yl)-1-(2-propylpyrazole-3-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]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): 2.762132
• LogD (pH = 7.4): 2.7621458
• Log P: 2.7621458
• 摩尔折射率: 117.5036 cm^3
• 极化性: 41.62316 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.55
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4