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

• ChemBase编号: 747631
• 分子式: C31H35N5O
• 平均质量: 493.6425
• 单一同位素质量: 493.28416077
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCc3cn(nc3)Cc3ccccc3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C31H35N5O/c1-23-8-13-30(24(2)18-23)31(37)34-28-9-11-29(12-10-28)35-16-14-27(15-17-35)32-19-26-20-33-36(22-26)21-25-6-4-3-5-7-25/h3-13,18,20,22,27,32H,14-17,19,21H2,1-2H3,(H,34,37)
• InChIKey: QHGTUYKSYLMFNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.943507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6112485
• LogD (pH = 7.4): 3.9600575
• Log P: 5.7205815
• 摩尔折射率: 164.3875 cm^3
• 极化性: 57.236248 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.74
• LOG S: -7.9
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 8