1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase编号: 390449
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCc2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H26FN5O/c23-17-5-6-18-19(12-17)26-20(25-18)7-8-21(29)27-10-1-2-16(14-27)22-24-9-11-28(22)13-15-3-4-15/h5-6,9,11-12,15-16H,1-4,7-8,10,13-14H2,(H,25,26)
• InChIKey: CXPMJODZDPVBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• 别名: 2-(3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.900876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.521181
• LogD (pH = 7.4): 2.3921387
• Log P: 2.4250007
• 摩尔折射率: 108.0109 cm^3
• 极化性: 42.47217 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.61
• LOG S: -4.31
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6