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

• ChemBase编号: 666153
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CN3CCCCCC3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CN1CCCCCC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C25H35N5O2/c1-19-17-20(2)30(27-19)22-12-10-21(11-13-22)26-25(32)23-9-5-8-16-29(23)24(31)18-28-14-6-3-4-7-15-28/h10-13,17,23H,3-9,14-16,18H2,1-2H3,(H,26,32)
• InChIKey: DEYQGKKEZMVIQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69401926
• LogD (pH = 7.4): 2.4312608
• Log P: 2.9948547
• 摩尔折射率: 128.7834 cm^3
• 极化性: 49.184074 Å^3
• 极化表面积: 70.47 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: 5.0
• LOG S: -4.91
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5