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

• ChemBase编号: 821651
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1cnn(c1)CCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCn1cncn1)C
• InChI: InChI=1S/C21H31N5O/c1-17(2)12-18-5-7-19(8-6-18)13-25-10-3-4-20(14-25)24-21(27)9-11-26-16-22-15-23-26/h5-8,15-17,20H,3-4,9-14H2,1-2H3,(H,24,27)
• InChIKey: YEOLDMHNPZZQLM-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-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.382141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14849629
• LogD (pH = 7.4): 1.9222467
• Log P: 2.7445757
• 摩尔折射率: 120.2731 cm^3
• 极化性: 41.71381 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -3.45
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7