3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[2-(difluoromethoxy)phenyl]methyl}piperidine

• ChemBase编号: 544819
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: c1(n(CC2CC2)ccn1)C1CN(Cc2c(OC(F)F)cccc2)CCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCCC(C1)c1nccn1CC1CC1)F
• InChI: InChI=1S/C20H25F2N3O/c21-20(22)26-18-6-2-1-4-16(18)13-24-10-3-5-17(14-24)19-23-9-11-25(19)12-15-7-8-15/h1-2,4,6,9,11,15,17,20H,3,5,7-8,10,12-14H2
• InChIKey: VROWIJASSIAWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[2-(difluoromethoxy)phenyl]methyl}piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{[2-(difluoromethoxy)phenyl]methyl}piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(difluoromethoxy)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1954638
• LogD (pH = 7.4): 3.2849116
• Log P: 4.1181874
• 摩尔折射率: 96.9492 cm^3
• 极化性: 36.988953 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.38
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7