1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 570255
• 分子式: C23H23F2N3O2
• 平均质量: 411.4444264
• 单一同位素质量: 411.17583343
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)CCn1c(C)nc2c1cccc2)F
• InChI: InChI=1S/C23H23F2N3O2/c1-15-26-20-6-2-3-7-21(20)28(15)12-10-22(29)27-11-4-5-16(14-27)23(30)18-13-17(24)8-9-19(18)25/h2-3,6-9,13,16H,4-5,10-12,14H2,1H3
• InChIKey: ISPOCTSPDGGZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: (2,5-difluorophenyl){1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.329667
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5488658
• LogD (pH = 7.4): 3.2066627
• Log P: 3.2303114
• 摩尔折射率: 109.1833 cm^3
• 极化性: 42.431667 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.08
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5