2-[4-(hydroxymethyl)phenyl]-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 376516
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)Cc2ccc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H25N3O2/c1-15-4-2-6-19-21(15)24-22(23-19)18-5-3-11-25(13-18)20(27)12-16-7-9-17(14-26)10-8-16/h2,4,6-10,18,26H,3,5,11-14H2,1H3,(H,23,24)
• InChIKey: YYUGHRXFLGDBSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: (4-{2-[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.236891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4906762
• LogD (pH = 7.4): 2.825602
• Log P: 2.8324077
• 摩尔折射率: 105.8317 cm^3
• 极化性: 41.84079 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.03
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4