3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]propan-1-one

• ChemBase编号: 621257
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: n1(c(nc2c1cccc2)CC)CCC(=O)N1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: CCc1nc2c(n1CCC(=O)N1CCCC(C1)(CO)Cc1ccccc1C)cccc2
• InChI: InChI=1S/C26H33N3O2/c1-3-24-27-22-11-6-7-12-23(22)29(24)16-13-25(31)28-15-8-14-26(18-28,19-30)17-21-10-5-4-9-20(21)2/h4-7,9-12,30H,3,8,13-19H2,1-2H3
• InChIKey: ZISJBIXCLQTLJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethyl-1,3-benzodiazol-1-yl)-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]propan-1-one
• 别名: [1-[3-(2-ethyl-1H-benzimidazol-1-yl)propanoyl]-3-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.467453
• LogD (pH = 7.4): 4.048599
• Log P: 4.066549
• 摩尔折射率: 123.856 cm^3
• 极化性: 49.14884 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.2
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6