N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 429228
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CN1CCC(CC1)c1ccccc1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)CN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C22H25FN4O/c1-26(14-21-24-19-8-7-18(23)13-20(19)25-21)22(28)15-27-11-9-17(10-12-27)16-5-3-2-4-6-16/h2-8,13,17H,9-12,14-15H2,1H3,(H,24,25)
• InChIKey: MCOGKQIGPOFZSH-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-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.069424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55486906
• LogD (pH = 7.4): 2.349051
• Log P: 2.8063512
• 摩尔折射率: 107.5404 cm^3
• 极化性: 42.390312 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: 3.45
• LOG S: -4.92
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5