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

• ChemBase编号: 346426
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(n3nccc3)ccc2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C20H27N5O2/c1-23(2)11-12-24-15-17(7-8-19(24)26)20(27)21-14-16-5-3-6-18(13-16)25-10-4-9-22-25/h3-6,9-10,13,17H,7-8,11-12,14-15H2,1-2H3,(H,21,27)
• InChIKey: YTQOMRXMMPKOBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.518959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1417758
• LogD (pH = 7.4): -0.38640547
• Log P: 0.712957
• 摩尔折射率: 105.5538 cm^3
• 极化性: 40.872192 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.24
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7