1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase编号: 531109
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)CCc2nc[nH]c2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCc1c[nH]cn1
• InChI: InChI=1S/C21H23N3O2/c25-20-13-24(21(26)8-7-18-12-22-14-23-18)10-9-19(20)17-6-5-15-3-1-2-4-16(15)11-17/h1-6,11-12,14,19-20,25H,7-10,13H2,(H,22,23)/t19-,20+/m0/s1
• InChIKey: SMXRWIMJSNFTLL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• 别名: (3S*,4S*)-1-[3-(1H-imidazol-4-yl)propanoyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.093284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91923314
• LogD (pH = 7.4): 1.6612651
• Log P: 1.7151343
• 摩尔折射率: 100.6335 cm^3
• 极化性: 40.08028 Å^3
• 极化表面积: 69.22 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: 1.53
• LOG S: -3.05
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4