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

• ChemBase编号: 745737
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1([nH]nc(c1)CC)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCc1n[nH]c(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H25N3O/c1-2-18-12-19(23-22-18)13-24-10-9-20(21(25)14-24)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-12,20-21,25H,2,9-10,13-14H2,1H3,(H,22,23)/t20-,21+/m0/s1
• InChIKey: PWDOFRHKRMKGSJ-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.202418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0476075
• LogD (pH = 7.4): 2.7547066
• Log P: 3.2344499
• 摩尔折射率: 101.9043 cm^3
• 极化性: 40.27537 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.16
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4