N-(1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 856436
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2C)C)C)CC1)NC(=O)c1ccccc1
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1)C
• InChI: InChI=1S/C25H30N4O/c1-18-15-20(3)22(16-19(18)2)17-28-13-10-23(11-14-28)29-24(9-12-26-29)27-25(30)21-7-5-4-6-8-21/h4-9,12,15-16,23H,10-11,13-14,17H2,1-3H3,(H,27,30)
• InChIKey: SAFNVVJFZWPSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: N-(2-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: N-{1-[1-(2,4,5-trimethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.146095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6601257
• LogD (pH = 7.4): 3.2413526
• Log P: 4.873825
• 摩尔折射率: 134.9355 cm^3
• 极化性: 46.413704 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5