1-{3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-oxopropyl}piperidin-2-one

• ChemBase编号: 768525
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CCN2C(=O)CCCC2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C23H28N2O3/c26-21-16-25(23(28)11-14-24-12-4-3-7-22(24)27)13-10-20(21)19-9-8-17-5-1-2-6-18(17)15-19/h1-2,5-6,8-9,15,20-21,26H,3-4,7,10-14,16H2/t20-,21+/m0/s1
• InChIKey: AHONZVBTIAYPOO-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-oxopropyl}piperidin-2-one
• IUPAC传统名: 1-{3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-oxopropyl}piperidin-2-one
• 别名: 1-{3-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-3-oxopropyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 14.462101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7077569
• LogD (pH = 7.4): 1.707757
• Log P: 1.7077571
• 摩尔折射率: 108.6755 cm^3
• 极化性: 43.351593 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.79
• LOG S: -4.35
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4