5-methyl-5-phenyl-1-[(1-propyl-1H-pyrazol-4-yl)methyl]piperidin-2-one

• ChemBase编号: 608245
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-3-11-22-14-16(12-20-22)13-21-15-19(2,10-9-18(21)23)17-7-5-4-6-8-17/h4-8,12,14H,3,9-11,13,15H2,1-2H3
• InChIKey: ARARKSOSCQHGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-phenyl-1-[(1-propyl-1H-pyrazol-4-yl)methyl]piperidin-2-one
• IUPAC传统名: 5-methyl-5-phenyl-1-[(1-propylpyrazol-4-yl)methyl]piperidin-2-one
• 别名: 5-methyl-5-phenyl-1-[(1-propyl-1H-pyrazol-4-yl)methyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9970016
• LogD (pH = 7.4): 2.9970756
• Log P: 2.9970765
• 摩尔折射率: 103.5089 cm^3
• 极化性: 35.54332 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.69
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5