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

• ChemBase编号: 618503
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CN2CCCC2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CN1CCCC1
• InChI: InChI=1S/C21H26N2O2/c24-20-14-23(21(25)15-22-10-3-4-11-22)12-9-19(20)18-8-7-16-5-1-2-6-17(16)13-18/h1-2,5-8,13,19-20,24H,3-4,9-12,14-15H2/t19-,20+/m0/s1
• InChIKey: JKEUFZCHFOONDJ-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]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-(pyrrolidin-1-ylacetyl)piperidin-3-ol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.462034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33067775
• LogD (pH = 7.4): 1.4072832
• Log P: 1.9780759
• 摩尔折射率: 99.7496 cm^3
• 极化性: 40.015156 Å^3
• 极化表面积: 43.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.47
• 极化表面积: 43.78 Å^2