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

• ChemBase编号: 574076
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1[nH]cc(c1)CCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCc1c[nH]nc1)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)12-18-5-7-19(8-6-18)15-26-11-3-4-21(16-26)25-22(27)10-9-20-13-23-24-14-20/h5-8,13-14,17,21H,3-4,9-12,15-16H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: OMRTVJJSEACXSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.287019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0787607
• LogD (pH = 7.4): 2.8524125
• Log P: 3.6747403
• 摩尔折射率: 111.0076 cm^3
• 极化性: 42.60348 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.77
• LOG S: -3.88
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7