3-{2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 369856
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C1(=O)N(CC(=O)N2CCC(c3ncc(cc3)C)(CN3CCCC3)CC2)CCO1
• Canonical SMILES: Cc1ccc(nc1)C1(CCN(CC1)C(=O)CN1CCOC1=O)CN1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-17-4-5-18(22-14-17)21(16-23-8-2-3-9-23)6-10-24(11-7-21)19(26)15-25-12-13-28-20(25)27/h4-5,14H,2-3,6-13,15-16H2,1H3
• InChIKey: RUPYBNLMGZCYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[4-(5-methylpyridin-2-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.38798
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2195714
• LogD (pH = 7.4): -0.7271163
• Log P: 1.0698313
• 摩尔折射率: 106.4296 cm^3
• 极化性: 41.28234 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.26
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5