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

• ChemBase编号: 487722
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C25H30N4O/c1-3-29-17-20(15-26-29)16-28-12-6-10-23(18-28)25(30)27-24-11-5-9-22(14-24)21-8-4-7-19(2)13-21/h4-5,7-9,11,13-15,17,23H,3,6,10,12,16,18H2,1-2H3,(H,27,30)
• InChIKey: XXFNWCNLFWDDPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.834837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8452052
• LogD (pH = 7.4): 3.6187594
• Log P: 4.5232773
• 摩尔折射率: 134.9353 cm^3
• 极化性: 47.979614 Å^3
• 极化表面积: 50.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.97
• 极化表面积: 50.16 Å^2