N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(pyridin-3-ylmethyl)piperidine-2-carboxamide

• ChemBase编号: 686678
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3cnccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cccnc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H27N5O/c1-17-14-18(2)28(26-17)21-10-8-20(9-11-21)25-23(29)22-7-3-4-13-27(22)16-19-6-5-12-24-15-19/h5-6,8-12,14-15,22H,3-4,7,13,16H2,1-2H3,(H,25,29)
• InChIKey: BXKDEXXEGJGMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(pyridin-3-ylmethyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(pyridin-3-ylmethyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-pyridinylmethyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.382805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5678966
• LogD (pH = 7.4): 2.9398575
• Log P: 3.088328
• 摩尔折射率: 116.7959 cm^3
• 极化性: 44.517586 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 3.6
• LOG S: -4.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5