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

• ChemBase编号: 534149
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CN2C(=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)CN1CCCCC1=O
• InChI: InChI=1S/C22H26N2O3/c25-20-14-24(22(27)15-23-11-4-3-7-21(23)26)12-10-19(20)18-9-8-16-5-1-2-6-17(16)13-18/h1-2,5-6,8-9,13,19-20,25H,3-4,7,10-12,14-15H2/t19-,20+/m0/s1
• InChIKey: OVFBAWRESQLHBE-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.462029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4707443
• LogD (pH = 7.4): 1.4707443
• Log P: 1.4707444
• 摩尔折射率: 103.9761 cm^3
• 极化性: 41.50772 Å^3
• 极化表面积: 60.85 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: 2.84
• LOG S: -4.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3