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

• ChemBase编号: 714193
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(nn(cc1)CC)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-2-24-12-10-19(22-24)21(26)23-11-9-18(20(25)14-23)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,10,12-13,18,20,25H,2,9,11,14H2,1H3/t18-,20+/m0/s1
• InChIKey: FKWNRXXKWQKHNL-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.461405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7054715
• LogD (pH = 7.4): 2.7054727
• Log P: 2.7054727
• 摩尔折射率: 112.7301 cm^3
• 极化性: 39.781185 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: 2.63
• LOG S: -3.99
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3