4-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 825550
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CN2CC(=O)NCC2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H27N3O3/c1-19(25)7-9-22(12-16(19)11-15-5-3-2-4-6-15)18(24)14-21-10-8-20-17(23)13-21/h2-6,16,25H,7-14H2,1H3,(H,20,23)/t16-,19+/m0/s1
• InChIKey: XAJHFGYUCGIAQX-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-{2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.930957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41869915
• LogD (pH = 7.4): -0.31343544
• Log P: -0.31191343
• 摩尔折射率: 95.9977 cm^3
• 极化性: 37.380157 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.08
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4