3-(1-methyl-1H-pyrazol-4-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 336408
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: n1n(cc(c1)CCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCc1cnn(c1)C)C
• InChI: InChI=1S/C23H34N4O/c1-18(2)13-19-6-8-20(9-7-19)16-27-12-4-5-22(17-27)25-23(28)11-10-21-14-24-26(3)15-21/h6-9,14-15,18,22H,4-5,10-13,16-17H2,1-3H3,(H,25,28)
• InChIKey: LVWXAXQFTTZARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.610455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2024763
• LogD (pH = 7.4): 2.976089
• Log P: 3.7984164
• 摩尔折射率: 126.2236 cm^3
• 极化性: 44.36557 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7