(3S,4S)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 500506
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1([nH]nc(c1)C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C20H23N3O/c1-14-10-18(22-21-14)12-23-9-8-19(20(24)13-23)17-7-6-15-4-2-3-5-16(15)11-17/h2-7,10-11,19-20,24H,8-9,12-13H2,1H3,(H,21,22)/t19-,20+/m0/s1
• InChIKey: HKPZWTBYUSDJDK-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27601033
• LogD (pH = 7.4): 2.0023794
• Log P: 2.5339139
• 摩尔折射率: 97.2774 cm^3
• 极化性: 38.42916 Å^3
• 极化表面积: 52.15 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: 3.02
• LOG S: -3.11
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3