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

• ChemBase编号: 423071
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n(nc(c1)C)C)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C21H23N3O2/c1-14-11-19(23(2)22-14)21(26)24-10-9-18(20(25)13-24)17-8-7-15-5-3-4-6-16(15)12-17/h3-8,11-12,18,20,25H,9-10,13H2,1-2H3/t18-,20+/m0/s1
• InChIKey: YLCMQFBGJUWHCR-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(2-naphthyl)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): 2.0140657
• LogD (pH = 7.4): 2.0141842
• Log P: 2.0141857
• 摩尔折射率: 112.8225 cm^3
• 极化性: 39.69715 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.64
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2