1,5-dimethyl-2-phenyl-4-{[3-(phenylamino)piperidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 692639
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(Nc2ccccc2)CCC1
• Canonical SMILES: Cc1n(C)n(c(=O)c1CN1CCCC(C1)Nc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-18-22(23(28)27(25(18)2)21-13-7-4-8-14-21)17-26-15-9-12-20(16-26)24-19-10-5-3-6-11-19/h3-8,10-11,13-14,20,24H,9,12,15-17H2,1-2H3
• InChIKey: WVQLBNHPIJNYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-{[3-(phenylamino)piperidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-2-phenyl-4-{[3-(phenylamino)piperidin-1-yl]methyl}pyrazol-3-one
• 别名: 4-[(3-anilino-1-piperidinyl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30508387
• LogD (pH = 7.4): 1.3701729
• Log P: 2.7825613
• 摩尔折射率: 115.7694 cm^3
• 极化性: 43.49534 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 2.19
• LOG S: -4.46
• 极化表面积: 42.2 Å^2
• 可自由旋转的化学键: 5