1-[(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 688141
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCCC(C1)CN1CCCC1=O)c1ccccc1
• InChI: InChI=1S/C27H32N4O2/c1-33-25-12-5-9-22(16-25)27-23(20-31(28-27)24-10-3-2-4-11-24)19-29-14-6-8-21(17-29)18-30-15-7-13-26(30)32/h2-5,9-12,16,20-21H,6-8,13-15,17-19H2,1H3
• InChIKey: VNDCFUXOEGBJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-3-yl)methyl]pyrrolidin-2-one
• 别名: 1-[(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7498266
• LogD (pH = 7.4): 2.4126675
• Log P: 3.8587265
• 摩尔折射率: 131.5266 cm^3
• 极化性: 52.453297 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -3.75
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6