N-[4-(4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide

• ChemBase编号: 827052
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(c(nn(c1)C)C)CN(C1CCN(c2ccc(NC(=O)c3c(cc(cc3)C)C)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C)Cc1cn(nc1C)C
• InChI: InChI=1S/C27H35N5O/c1-19-6-11-26(20(2)16-19)27(33)28-23-7-9-25(10-8-23)32-14-12-24(13-15-32)30(4)17-22-18-31(5)29-21(22)3/h6-11,16,18,24H,12-15,17H2,1-5H3,(H,28,33)
• InChIKey: WRUYQKUMVFUHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• IUPAC传统名: N-[4-(4-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• 别名: N-(4-{4-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-1-piperidinyl}phenyl)-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.943506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4341059
• LogD (pH = 7.4): 3.1208801
• Log P: 4.5105267
• 摩尔折射率: 149.6611 cm^3
• 极化性: 51.226772 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 3.65
• LOG S: -6.49
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6