3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 639830
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCN1C(=O)OCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCN1CCOC1=O
• InChI: InChI=1S/C19H27N3O5/c1-26-16-5-2-4-15(12-16)13-22-8-3-6-19(25,17(22)23)14-20-7-9-21-10-11-27-18(21)24/h2,4-5,12,20,25H,3,6-11,13-14H2,1H3
• InChIKey: CZAHRAJQLZMZRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methoxybenzyl)-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6686437
• LogD (pH = 7.4): -1.0228335
• Log P: 0.18923093
• 摩尔折射率: 98.9576 cm^3
• 极化性: 38.792618 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.17
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8