1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 581853
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cn(nc2)c2ccccc2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C24H32N4O2/c1-26(15-20-14-25-28(17-20)22-10-6-3-7-11-22)24(30)21-12-13-23(29)27(18-21)16-19-8-4-2-5-9-19/h3,6-7,10-11,14,17,19,21H,2,4-5,8-9,12-13,15-16,18H2,1H3
• InChIKey: NZPNUYBCZNIJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0322402
• LogD (pH = 7.4): 3.0322714
• Log P: 3.0322719
• 摩尔折射率: 118.1764 cm^3
• 极化性: 45.984886 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 3.6
• LOG S: -4.46
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6