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

• ChemBase编号: 576461
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: n1(c(ncc1)C)CCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCn1ccnc1C)C
• InChI: InChI=1S/C23H34N4O/c1-18(2)15-20-6-8-21(9-7-20)16-26-12-4-5-22(17-26)25-23(28)10-13-27-14-11-24-19(27)3/h6-9,11,14,18,22H,4-5,10,12-13,15-17H2,1-3H3,(H,25,28)
• InChIKey: PDMIBAOMMQMBLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.667857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37680048
• LogD (pH = 7.4): 2.1654656
• Log P: 3.231506
• 摩尔折射率: 114.4878 cm^3
• 极化性: 44.37621 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: 4.24
• LOG S: -4.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7