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

• ChemBase编号: 708335
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-2-17-12-19(23-22-17)21(26)24-10-9-18(20(25)13-24)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11-12,18,20,25H,2,9-10,13H2,1H3,(H,22,23)/t18-,20+/m0/s1
• InChIKey: KAXAUHHZUGMLNW-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.782607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.590895
• LogD (pH = 7.4): 2.589292
• Log P: 2.5910454
• 摩尔折射率: 102.2334 cm^3
• 极化性: 39.778973 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: 1.72
• LOG S: -3.22
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3