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

• ChemBase编号: 521208
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(n(cnc1)C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1cncn1C
• InChI: InChI=1S/C20H23N3O/c1-22-14-21-11-18(22)12-23-9-8-19(20(24)13-23)17-7-6-15-4-2-3-5-16(15)10-17/h2-7,10-11,14,19-20,24H,8-9,12-13H2,1H3/t19-,20+/m0/s1
• InChIKey: XFGCCOCLBQYARN-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.464096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08076663
• LogD (pH = 7.4): 1.5052893
• Log P: 2.2035658
• 摩尔折射率: 96.85 cm^3
• 极化性: 38.434917 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 2.49
• LOG S: -2.66
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3