1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethan-1-one

• ChemBase编号: 864947
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)COc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21F2N3O2/c22-15-7-8-19(16(23)11-15)28-13-21(27)26-9-3-4-14(12-26)10-20-24-17-5-1-2-6-18(17)25-20/h1-2,5-8,11,14H,3-4,9-10,12-13H2,(H,24,25)
• InChIKey: VRXUINYJHRZLDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
• 别名: 2-({1-[(2,4-difluorophenoxy)acetyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.929837
• LogD (pH = 7.4): 3.160918
• Log P: 3.1649516
• 摩尔折射率: 100.2997 cm^3
• 极化性: 39.454716 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.82
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5