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

• ChemBase编号: 723071
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3c4OCOc4ccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cccc2c1OCO2)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C25H28N4O3/c1-17-14-18(2)29(27-17)21-11-9-20(10-12-21)26-25(30)22-7-3-4-13-28(22)15-19-6-5-8-23-24(19)32-16-31-23/h5-6,8-12,14,22H,3-4,7,13,15-16H2,1-2H3,(H,26,30)
• InChIKey: BFPBSLVAUHNDJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6613882
• LogD (pH = 7.4): 3.8424184
• Log P: 3.9292338
• 摩尔折射率: 124.7197 cm^3
• 极化性: 47.867115 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.382804

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.25
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5