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

• ChemBase编号: 498352
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C2CN(C(=O)COCc3nc4c([nH]3)cccc4C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)COCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H25N5O2/c1-14-5-3-7-16-19(14)23-17(22-16)12-27-13-18(26)25-9-4-6-15(11-25)20-21-8-10-24(20)2/h3,5,7-8,10,15H,4,6,9,11-13H2,1-2H3,(H,22,23)
• InChIKey: LMRJLXAKDIDHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 4-methyl-2-({2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethoxy}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.7018385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6722284
• LogD (pH = 7.4): 1.4612412
• Log P: 1.4941418
• 摩尔折射率: 102.5384 cm^3
• 极化性: 40.47595 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.66
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5