3-{[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 776344
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CCC(=O)N1CC(CCC1)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)CCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C18H25FN4O/c1-13-4-3-8-23(11-13)18(24)7-9-22(2)12-17-20-15-6-5-14(19)10-16(15)21-17/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: OXNRRQRVDKVVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)-3-oxopropan-1-amine

理论计算性质

JChem

• Acid pKa: 11.080639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.027034018
• LogD (pH = 7.4): 1.6483806
• Log P: 1.9875137
• 摩尔折射率: 92.0678 cm^3
• 极化性: 36.553688 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5