1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 462886
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCN2OCCC2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCN1CCCO1)Cc1ccccc1C
• InChI: InChI=1S/C20H30N2O3/c1-17-6-2-3-7-18(17)14-20(16-23)9-4-10-21(15-20)19(24)8-12-22-11-5-13-25-22/h2-3,6-7,23H,4-5,8-16H2,1H3
• InChIKey: RAHJBBUFRRSPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: [1-[3-(2-isoxazolidinyl)propanoyl]-3-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4512715
• LogD (pH = 7.4): 1.4514354
• Log P: 1.4514375
• 摩尔折射率: 98.7599 cm^3
• 极化性: 38.620865 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.82
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6