1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 479992
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C19H24FN3O2/c1-15-21-9-12-22(15)11-8-19(24)23-10-2-3-16(13-23)14-25-18-6-4-17(20)5-7-18/h4-7,9,12,16H,2-3,8,10-11,13-14H2,1H3
• InChIKey: NZIRHHAFCCROLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84152275
• LogD (pH = 7.4): 1.6102785
• Log P: 1.8539928
• 摩尔折射率: 93.6696 cm^3
• 极化性: 35.909412 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.35
• LOG S: -3.73
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6