3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 566727
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCN(CC1)c1ncccc1C)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-16-5-4-9-22-21(16)25-13-11-24(12-14-25)20(28)8-10-26-18-7-3-2-6-17(18)23-19(26)15-27/h2-7,9,27H,8,10-15H2,1H3
• InChIKey: SQAVBDGLJMJHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: (1-{3-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-3-oxopropyl}-1H-benzimidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.973814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5637012
• LogD (pH = 7.4): 1.6571109
• Log P: 1.7728486
• 摩尔折射率: 108.1541 cm^3
• 极化性: 42.071484 Å^3
• 极化表面积: 74.49 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: 1.76
• LOG S: -3.47
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5