1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 451189
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cc(n3nccc3)ccc2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N(Cc1cccc(c1)n1cccn1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-23(2)12-13-25-16-18(8-9-20(25)27)21(28)24(3)15-17-6-4-7-19(14-17)26-11-5-10-22-26/h4-7,10-11,14,18H,8-9,12-13,15-16H2,1-3H3
• InChIKey: JFOVONKEYUZMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-methyl-6-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9180999
• LogD (pH = 7.4): -0.16272941
• Log P: 0.93663305
• 摩尔折射率: 110.4505 cm^3
• 极化性: 42.713936 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.41
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6