N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 354853
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C22H25FN4OS/c1-15-8-9-19-20(11-15)26-22(25-19)29-14-21(28)24-17-6-4-10-27(13-17)12-16-5-2-3-7-18(16)23/h2-3,5,7-9,11,17H,4,6,10,12-14H2,1H3,(H,24,28)(H,25,26)
• InChIKey: YNMRAJXILJVQSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 10.663355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5303679
• LogD (pH = 7.4): 3.892689
• Log P: 4.0201597
• 摩尔折射率: 115.2523 cm^3
• 极化性: 45.452675 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.83
• LOG S: -4.9
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6