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

• ChemBase编号: 730012
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C25H30N4O/c1-3-29-18-20(16-26-29)17-28-13-11-22(12-14-28)25(30)27-24-9-7-21(8-10-24)23-6-4-5-19(2)15-23/h4-10,15-16,18,22H,3,11-14,17H2,1-2H3,(H,27,30)
• InChIKey: XDEBIFCKPBWPIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.850529
• LogD (pH = 7.4): 3.6196024
• Log P: 4.3673697
• 摩尔折射率: 135.0893 cm^3
• 极化性: 47.978477 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: 4.04
• LOG S: -6.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5