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

• ChemBase编号: 461688
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N1(CC(NC(=O)CCc2ccncc2)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCc1ccncc1)C
• InChI: InChI=1S/C24H33N3O/c1-19(2)16-21-5-7-22(8-6-21)17-27-15-3-4-23(18-27)26-24(28)10-9-20-11-13-25-14-12-20/h5-8,11-14,19,23H,3-4,9-10,15-18H2,1-2H3,(H,26,28)
• InChIKey: WVPOTRJMIVGBCQ-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-(pyridin-4-yl)propanamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(pyridin-4-yl)propanamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.57871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4404813
• LogD (pH = 7.4): 3.328817
• Log P: 4.152884
• 摩尔折射率: 115.1633 cm^3
• 极化性: 44.918304 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 4.4
• LOG S: -4.46
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7