1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(2,4-difluorophenyl)propan-1-one

• ChemBase编号: 829007
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2c(cc(cc2)F)F)CC1)CC1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H25F2N3O/c22-18-5-3-16(19(23)13-18)4-6-20(27)25-10-7-17(8-11-25)21-24-9-12-26(21)14-15-1-2-15/h3,5,9,12-13,15,17H,1-2,4,6-8,10-11,14H2
• InChIKey: MRFUFJCJHMHPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(2,4-difluorophenyl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(2,4-difluorophenyl)propan-1-one
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(2,4-difluorophenyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.579574
• LogD (pH = 7.4): 3.229409
• Log P: 3.2599263
• 摩尔折射率: 100.0454 cm^3
• 极化性: 37.85976 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.6
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6