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

• ChemBase编号: 679215
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CCc1ccccc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C25H30N4O/c1-19-18-20(2)29(27-19)24-10-8-23(9-11-24)26-25(30)22-13-16-28(17-14-22)15-12-21-6-4-3-5-7-21/h3-11,18,22H,12-17H2,1-2H3,(H,26,30)
• InChIKey: QNYCRCBHPZHOSY-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-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-phenylethyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-phenylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8296423
• LogD (pH = 7.4): 2.3088763
• Log P: 4.127466
• 摩尔折射率: 124.1178 cm^3
• 极化性: 47.206985 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6