3-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 382046
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=c1oc2c(n1CCN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-22(26)11-12-23(16-18(22)15-17-7-3-2-4-8-17)13-14-24-19-9-5-6-10-20(19)27-21(24)25/h2-10,18,26H,11-16H2,1H3/t18-,22+/m0/s1
• InChIKey: OZFNCNNFJYCBFW-PGRDOPGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.698166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12268021
• LogD (pH = 7.4): 1.5952635
• Log P: 2.8706696
• 摩尔折射率: 104.8741 cm^3
• 极化性: 40.814247 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.74
• 极化表面积: 58.61 Å^2
• 可自由旋转的化学键: 5