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

• ChemBase编号: 341859
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C)C
• InChI: InChI=1S/C27H34N4O/c1-4-14-31-19-25(21(3)29-31)18-30-15-12-23(13-16-30)27(32)28-26-10-8-22(9-11-26)24-7-5-6-20(2)17-24/h5-11,17,19,23H,4,12-16,18H2,1-3H3,(H,28,32)
• InChIKey: AWXOVPFODGKOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-methyl-1-propylpyrazol-4-yl)methyl]-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): 2.3376358
• LogD (pH = 7.4): 4.111118
• Log P: 5.0212626
• 摩尔折射率: 144.2048 cm^3
• 极化性: 51.587933 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5