6-fluoro-2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 756992
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C23H26FN3O2/c1-15(2)29-19-7-3-5-16(11-19)23(28)17-6-4-10-27(13-17)14-22-25-20-9-8-18(24)12-21(20)26-22/h3,5,7-9,11-12,15,17H,4,6,10,13-14H2,1-2H3,(H,25,26)
• InChIKey: FTSBAYXBZOFUDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-3H-1,3-benzodiazole
• 别名: {1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 11.080289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.940876
• LogD (pH = 7.4): 3.9591331
• Log P: 4.015738
• 摩尔折射率: 110.7302 cm^3
• 极化性: 43.82659 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -4.77
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5