N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 609721
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(C(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)cn(nc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1cnn(c1)c1ccccc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H35N5O/c1-3-27(24(30)21-17-25-29(19-21)23-7-5-4-6-8-23)18-20-9-15-28(16-10-20)22-11-13-26(2)14-12-22/h4-8,17,19-20,22H,3,9-16,18H2,1-2H3
• InChIKey: SPCRNXVMZSYUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1-phenylpyrazole-4-carboxamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-1-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8566937
• LogD (pH = 7.4): -0.5302486
• Log P: 2.2280777
• 摩尔折射率: 123.7603 cm^3
• 极化性: 47.636074 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.95
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5