1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 658311
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CN2CCN(CCC2)C)CCCC1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C20H28FN5O/c1-24-8-4-9-25(12-11-24)14-19(27)26-10-3-2-5-18(26)20-22-16-7-6-15(21)13-17(16)23-20/h6-7,13,18H,2-5,8-12,14H2,1H3,(H,22,23)
• InChIKey: CHHWJXLKTQNWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 5-fluoro-2-{1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-2-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.467901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5919068
• LogD (pH = 7.4): 0.25029248
• Log P: 1.5045637
• 摩尔折射率: 103.5576 cm^3
• 极化性: 41.035057 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.83
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3