1-[2-(dimethylamino)ethyl]-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 427850
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)C1CN(C(=O)CC1)CCN(C)C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)C
• InChI: InChI=1S/C19H26FN5O2/c1-23(2)8-9-25-11-13(4-7-18(25)26)19(27)24(3)12-17-21-15-6-5-14(20)10-16(15)22-17/h5-6,10,13H,4,7-9,11-12H2,1-3H3,(H,21,22)
• InChIKey: BWKXBHQIIUUFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.070345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.651524
• LogD (pH = 7.4): -0.7487838
• Log P: 0.35294113
• 摩尔折射率: 100.5427 cm^3
• 极化性: 39.622086 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.59
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5