N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 478367
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)C2CN(C(=O)CC2)Cc2ncccc2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1nc(cc1C)C)C)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C25H29N5O2/c1-18-13-19(2)30(27-18)23-9-6-7-20(14-23)15-28(3)25(32)21-10-11-24(31)29(16-21)17-22-8-4-5-12-26-22/h4-9,12-14,21H,10-11,15-17H2,1-3H3
• InChIKey: DPKWALFCYUOKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8181921
• LogD (pH = 7.4): 1.8369485
• Log P: 1.8371927
• 摩尔折射率: 124.1061 cm^3
• 极化性: 47.880722 Å^3
• 极化表面积: 71.33 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: 1.71
• LOG S: -4.44
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6