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

• ChemBase编号: 783528
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: N1(C(=O)CCC2CC2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCC1CC1
• InChI: InChI=1S/C21H25NO2/c23-20-14-22(21(24)10-7-15-5-6-15)12-11-19(20)18-9-8-16-3-1-2-4-17(16)13-18/h1-4,8-9,13,15,19-20,23H,5-7,10-12,14H2/t19-,20+/m0/s1
• InChIKey: HRANXPCHQVFNLZ-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.462102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0937457
• LogD (pH = 7.4): 3.0937462
• Log P: 3.0937462
• 摩尔折射率: 95.3549 cm^3
• 极化性: 38.494038 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.41
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4