1-{2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-4-methylpyrimidin-5-yl}ethan-1-one

• ChemBase编号: 499457
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-13-16(14(2)26)11-21-20(22-13)25-9-5-6-15(12-25)10-19-23-17-7-3-4-8-18(17)24-19/h3-4,7-8,11,15H,5-6,9-10,12H2,1-2H3,(H,23,24)
• InChIKey: WCZIHQNZIMCBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-4-methylpyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-4-methylpyrimidin-5-yl}ethanone
• 别名: 1-{2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 12.5170765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8044176
• LogD (pH = 7.4): 2.448719
• Log P: 2.4711633
• 摩尔折射率: 101.7367 cm^3
• 极化性: 39.33444 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.1
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4