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

• ChemBase编号: 773737
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C27H38N4O/c1-29-19-25(20-30-16-13-21(14-17-30)18-31-15-5-8-26(31)32)27(28-29)24-11-9-23(10-12-24)22-6-3-2-4-7-22/h9-12,19,21-22H,2-8,13-18,20H2,1H3
• InChIKey: ZXRNDXZVZSRULY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3325769
• LogD (pH = 7.4): 3.0011623
• Log P: 4.431872
• 摩尔折射率: 141.8955 cm^3
• 极化性: 51.655945 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.01
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6