1-{2-[1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 787276
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(C(=O)N2CCC(CCN3C(=O)CCC3)CC2)c(nc(nc1)c1ccccc1)C
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-17-20(16-24-22(25-17)19-6-3-2-4-7-19)23(29)27-14-10-18(11-15-27)9-13-26-12-5-8-21(26)28/h2-4,6-7,16,18H,5,8-15H2,1H3
• InChIKey: CDWOFPCTZVFJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{1-[(4-methyl-2-phenyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Log P: 2.1514807
• 摩尔折射率: 123.7103 cm^3
• 极化性: 43.42184 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1514413
• LogD (pH = 7.4): 2.1514802

Provided by Chembridge

• Log P: 1.33
• LOG S: -3.2
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0