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

• ChemBase编号: 696273
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H19N3O2/c23-18-12-22(19(24)17-7-9-20-21-17)10-8-16(18)15-6-5-13-3-1-2-4-14(13)11-15/h1-7,9,11,16,18,23H,8,10,12H2,(H,20,21)/t16-,18+/m0/s1
• InChIKey: SHKPDARMLDNSGX-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.310782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.22498
• LogD (pH = 7.4): 2.2244596
• Log P: 2.2249887
• 摩尔折射率: 92.7655 cm^3
• 极化性: 36.17496 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 0.73
• LOG S: -2.17
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2