3-[2-({1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 549032
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C1(=O)N(CCNC2CCN(c3cc(c4nc(ncc4)C)ccc3)CC2)CCO1
• Canonical SMILES: O=C1OCCN1CCNC1CCN(CC1)c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C21H27N5O2/c1-16-22-8-5-20(24-16)17-3-2-4-19(15-17)25-10-6-18(7-11-25)23-9-12-26-13-14-28-21(26)27/h2-5,8,15,18,23H,6-7,9-14H2,1H3
• InChIKey: XRTHIQCXDHBOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-({1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-yl}amino)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-({1-[3-(2-methyl-4-pyrimidinyl)phenyl]-4-piperidinyl}amino)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1331693
• LogD (pH = 7.4): -0.011374423
• Log P: 2.1751254
• 摩尔折射率: 108.6408 cm^3
• 极化性: 42.776962 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.81
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6