1-[(2-methylpyrimidin-5-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 551505
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)C)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(nc1)C)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C21H24N6O/c1-15-22-11-16(12-23-15)13-27-10-2-3-18(14-27)21(28)25-19-6-4-17(5-7-19)20-8-9-24-26-20/h4-9,11-12,18H,2-3,10,13-14H2,1H3,(H,24,26)(H,25,28)
• InChIKey: LNSQDMDRKRHMCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylpyrimidin-5-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methylpyrimidin-5-yl)methyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(2-methyl-5-pyrimidinyl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.103085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39689028
• LogD (pH = 7.4): 1.3690203
• Log P: 2.020523
• 摩尔折射率: 111.0957 cm^3
• 极化性: 42.533226 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -4.37
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5