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

• ChemBase编号: 732081
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C)cccc2
• InChI: InChI=1S/C27H36N4O2/c1-20(2)16-21-9-11-22(12-10-21)17-30-14-5-6-23(18-30)28-27(33)13-15-31-25-8-4-3-7-24(25)29-26(31)19-32/h3-4,7-12,20,23,32H,5-6,13-19H2,1-2H3,(H,28,33)
• InChIKey: CRMDLQOFKYQQSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.964607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1731529
• LogD (pH = 7.4): 2.9959908
• Log P: 3.8189862
• 摩尔折射率: 132.1457 cm^3
• 极化性: 52.592674 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.53
• LOG S: -4.83
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8