N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 601258
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)C1CN(C2CCOCC2)CCC1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)C1CCCN(C1)C1CCOCC1)C
• InChI: InChI=1S/C20H27FN4O2/c1-24(13-19-22-17-5-4-15(21)11-18(17)23-19)20(26)14-3-2-8-25(12-14)16-6-9-27-10-7-16/h4-5,11,14,16H,2-3,6-10,12-13H2,1H3,(H,22,23)
• InChIKey: ATHPRVHZAXFEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.103333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3209186
• LogD (pH = 7.4): -1.2871224
• Log P: 0.98307556
• 摩尔折射率: 101.3736 cm^3
• 极化性: 40.208202 Å^3
• 极化表面积: 61.46 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: 3.33
• LOG S: -4.77
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4