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

• ChemBase编号: 618090
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2C)C)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C23H34N4O/c1-16-13-18(3)19(14-17(16)2)15-26-11-8-20(9-12-26)27-21(7-10-24-27)25-22(28)23(4,5)6/h7,10,13-14,20H,8-9,11-12,15H2,1-6H3,(H,25,28)
• InChIKey: ANSUOHFUCUCIIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.37847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6050383
• LogD (pH = 7.4): 3.185823
• Log P: 4.819187
• 摩尔折射率: 127.9674 cm^3
• 极化性: 44.20125 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: 4.16
• LOG S: -5.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5