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

• ChemBase编号: 362592
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C)C
• InChI: InChI=1S/C26H32N4O/c1-4-30-18-24(20(3)28-30)17-29-14-12-22(13-15-29)26(31)27-25-10-8-21(9-11-25)23-7-5-6-19(2)16-23/h5-11,16,18,22H,4,12-15,17H2,1-3H3,(H,27,31)
• InChIKey: AAHREYIIXMLPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-ethyl-3-methyl-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): 1.8149238
• LogD (pH = 7.4): 3.5884001
• Log P: 4.49874
• 摩尔折射率: 139.6808 cm^3
• 极化性: 49.741566 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: 4.26
• LOG S: -6.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5