4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine

• ChemBase编号: 474962
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: n1(c(ncc1)C1CCN(Cc2c(cc(c(c2)OC)OC)F)CC1)CC1CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2nccn2CC2CC2)c(cc1OC)F
• InChI: InChI=1S/C21H28FN3O2/c1-26-19-11-17(18(22)12-20(19)27-2)14-24-8-5-16(6-9-24)21-23-7-10-25(21)13-15-3-4-15/h7,10-12,15-16H,3-6,8-9,13-14H2,1-2H3
• InChIKey: LSEVYKZZGGBHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2-fluoro-4,5-dimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3844572
• LogD (pH = 7.4): 2.551303
• Log P: 3.0205522
• 摩尔折射率: 103.7739 cm^3
• 极化性: 39.758713 Å^3
• 极化表面积: 39.52 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: 2.71
• LOG S: -3.23
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7