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

• ChemBase编号: 543963
• 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)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-3-19-14(2)21(24-23-19)22(27)25-11-10-18(20(26)13-25)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12,18,20,26H,3,10-11,13H2,1-2H3,(H,23,24)/t18-,20+/m0/s1
• InChIKey: CMFIXWAZCBQTQS-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7012615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1043534
• LogD (pH = 7.4): 3.1044443
• Log P: 3.104467
• 摩尔折射率: 107.2746 cm^3
• 极化性: 41.54507 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 3.22
• LOG S: -4.6
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3