1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 372131
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C22H26N4O2S/c1-15-5-10-19-20(12-15)25-22(24-19)29-14-21(27)26-11-3-4-17(13-26)23-16-6-8-18(28-2)9-7-16/h5-10,12,17,23H,3-4,11,13-14H2,1-2H3,(H,24,25)
• InChIKey: PSBMMMXOTVXSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethanone
• 别名: N-(4-methoxyphenyl)-1-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.663239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1099699
• LogD (pH = 7.4): 3.4681692
• Log P: 3.4748437
• 摩尔折射率: 118.0469 cm^3
• 极化性: 46.100758 Å^3
• 极化表面积: 70.25 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: 4.59
• LOG S: -5.55
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5