1-(3-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase编号: 388786
• 分子式: C28H30N4O2
• 平均质量: 454.5634
• 单一同位素质量: 454.23687622
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)C(=O)c1cccc(c1)N1CCCC1=O)C
• InChI: InChI=1S/C28H30N4O2/c1-19-7-3-8-21(15-19)25-17-29-20(2)30-27(25)23-10-5-13-31(18-23)28(34)22-9-4-11-24(16-22)32-14-6-12-26(32)33/h3-4,7-9,11,15-17,23H,5-6,10,12-14,18H2,1-2H3
• InChIKey: FINFSQYUSNBNKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• 别名: 1-[3-({3-[2-methyl-5-(3-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8767602
• LogD (pH = 7.4): 3.8768847
• Log P: 3.8768864
• 摩尔折射率: 133.5038 cm^3
• 极化性: 51.76592 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -6.89
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4