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

• ChemBase编号: 699910
• 分子式: C23H26FN3O2S
• 平均质量: 427.5348432
• 单一同位素质量: 427.17297631
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CSc1nc2c([nH]1)ccc(c2)C)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN3O2S/c1-16-7-8-19-20(11-16)26-22(25-19)30-13-21(29)27-10-4-9-23(14-27,15-28)12-17-5-2-3-6-18(17)24/h2-3,5-8,11,28H,4,9-10,12-15H2,1H3,(H,25,26)
• InChIKey: PCSCVLIXDPZWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethanone
• 别名: (3-(2-fluorobenzyl)-1-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 10.663218
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.874734
• LogD (pH = 7.4): 3.9251978
• Log P: 3.9260948
• 摩尔折射率: 117.7885 cm^3
• 极化性: 46.388756 Å^3
• 极化表面积: 69.22 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: 3.71
• LOG S: -5.43
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6