2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 715552
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-16-5-4-8-22-19(16)13-25-9-11-26(12-10-25)21(27)15-28-14-20-23-17-6-2-3-7-18(17)24-20/h2-8H,9-15H2,1H3,(H,23,24)
• InChIKey: XZSBXTIPQHXNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 2-[(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethoxy)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.186097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.711109
• LogD (pH = 7.4): 1.2631555
• Log P: 1.2756536
• 摩尔折射率: 106.5876 cm^3
• 极化性: 42.532467 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.24
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6