2-cyclobutyl-5-fluoro-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 454749
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3N(C)CCCC3)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)C1CCCCN1C)C1CCC1
• InChI: InChI=1S/C23H31FN4O/c1-26-12-3-2-7-21(26)23(29)27-13-10-18(11-14-27)28-20-9-8-17(24)15-19(20)25-22(28)16-5-4-6-16/h8-9,15-16,18,21H,2-7,10-14H2,1H3
• InChIKey: GMQSSXOAKOVFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-5-fluoro-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-cyclobutyl-5-fluoro-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-cyclobutyl-5-fluoro-1-{1-[(1-methyl-2-piperidinyl)carbonyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26595566
• LogD (pH = 7.4): 2.4942555
• Log P: 3.180833
• 摩尔折射率: 111.5611 cm^3
• 极化性: 44.224888 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.6
• LOG S: -4.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3