N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 476606
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3cc(OCC)ccc3)CC2)cc1
• Canonical SMILES: CCOc1cccc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C26H32N4O2/c1-4-32-25-7-5-6-21(17-25)18-29-14-12-22(13-15-29)26(31)27-23-8-10-24(11-9-23)30-20(3)16-19(2)28-30/h5-11,16-17,22H,4,12-15,18H2,1-3H3,(H,27,31)
• InChIKey: XROUUWAONSJQRQ-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-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-ethoxybenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1399587
• LogD (pH = 7.4): 2.887791
• Log P: 4.037942
• 摩尔折射率: 130.5746 cm^3
• 极化性: 49.779602 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.29
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5