N-[4-(4-{[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide

• ChemBase编号: 618661
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n1n(c(cc1CNC1CCN(c2ccc(NC(=O)c3c(cc(cc3)C)C)cc2)CC1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1cc(n(n1)C)C
• InChI: InChI=1S/C26H33N5O/c1-18-5-10-25(19(2)15-18)26(32)28-22-6-8-24(9-7-22)31-13-11-21(12-14-31)27-17-23-16-20(3)30(4)29-23/h5-10,15-16,21,27H,11-14,17H2,1-4H3,(H,28,32)
• InChIKey: XBHVEVGLZOEASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• IUPAC传统名: N-[4-(4-{[(1,5-dimethylpyrazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• 别名: N-[4-(4-{[(1,5-dimethyl-1H-pyrazol-3-yl)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: 2
• LogD (pH = 5.5): 1.5191023
• LogD (pH = 7.4): 3.2186258
• Log P: 4.277142
• 摩尔折射率: 144.4024 cm^3
• 极化性: 49.38484 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 3.24
• LOG S: -6.96
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6