1-[3-(difluoromethoxy)benzoyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 609554
• 分子式: C19H23F2N3O3
• 平均质量: 379.4010264
• 单一同位素质量: 379.17074805
• SMILES: c1(C2CN(C(=O)c3cc(OC(F)F)ccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C19H23F2N3O3/c1-26-11-10-23-9-7-22-17(23)15-5-3-8-24(13-15)18(25)14-4-2-6-16(12-14)27-19(20)21/h2,4,6-7,9,12,15,19H,3,5,8,10-11,13H2,1H3
• InChIKey: XTGNTNYVIJLBQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(difluoromethoxy)benzoyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[3-(difluoromethoxy)benzoyl]-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• 别名: 1-[3-(difluoromethoxy)benzoyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9886276
• LogD (pH = 7.4): 2.6194093
• Log P: 2.6472301
• 摩尔折射率: 96.3798 cm^3
• 极化性: 36.232555 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.15
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7