1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 407258
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1cnn(c1)CC
• InChI: InChI=1S/C25H30N4O2/c1-3-29-17-19(15-26-29)16-28-14-6-7-21(18-28)25(30)27-24-9-5-4-8-23(24)20-10-12-22(31-2)13-11-20/h4-5,8-13,15,17,21H,3,6-7,14,16,18H2,1-2H3,(H,27,30)
• InChIKey: UFOGIVCZVRTFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(4'-methoxy-2-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.338067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0834372
• LogD (pH = 7.4): 2.8510516
• Log P: 3.8521848
• 摩尔折射率: 136.3573 cm^3
• 极化性: 48.703873 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: 3.26
• LOG S: -4.86
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5