N,1,3-trimethyl-N-(1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 460976
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc(ccc3)C)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O/c1-21-9-8-12-24(17-21)20-32-15-13-25(14-16-32)26(19-23-10-6-5-7-11-23)30(3)28(33)27-18-22(2)29-31(27)4/h5-12,17-18,25-26H,13-16,19-20H2,1-4H3
• InChIKey: BBQIJYTZHBRQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-(1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-(1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-{1-[1-(3-methylbenzyl)-4-piperidinyl]-2-phenylethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3450757
• LogD (pH = 7.4): 2.9362142
• Log P: 4.548672
• 摩尔折射率: 147.2629 cm^3
• 极化性: 51.84509 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7