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

• ChemBase编号: 386757
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(C)cccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1ccccc1C)Cc1ccccc1)C
• InChI: InChI=1S/C27H34N4O/c1-21-9-7-8-12-24(21)20-31-17-13-23(14-18-31)26(19-22-10-5-4-6-11-22)30(3)27(32)25-15-16-29(2)28-25/h4-12,15-16,23,26H,13-14,17-20H2,1-3H3
• InChIKey: SYARMPGEHGXVIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6075199
• LogD (pH = 7.4): 3.1162052
• Log P: 4.8831515
• 摩尔折射率: 142.4219 cm^3
• 极化性: 50.08492 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: 4.02
• LOG S: -4.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7