(4S)-3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 440685
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N1CCC(CC1)Oc1cccc(c1)C)C
• InChI: InChI=1S/C20H28N2O4/c1-14(2)18-13-25-20(24)22(18)12-19(23)21-9-7-16(8-10-21)26-17-6-4-5-15(3)11-17/h4-6,11,14,16,18H,7-10,12-13H2,1-3H3/t18-/m1/s1
• InChIKey: OCHRRBBOFPWSJP-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-{2-[4-(3-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.374588
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4529257
• LogD (pH = 7.4): 2.4529257
• Log P: 2.4529257
• 摩尔折射率: 98.0539 cm^3
• 极化性: 38.37945 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 3.17
• LOG S: -4.54
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5