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

• ChemBase编号: 715382
• 分子式: C20H23F2N3O
• 平均质量: 359.4129264
• 单一同位素质量: 359.18091881
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H23F2N3O/c21-17-6-5-15(18(22)11-17)10-19(26)24-8-1-2-16(13-24)20-23-7-9-25(20)12-14-3-4-14/h5-7,9,11,14,16H,1-4,8,10,12-13H2
• InChIKey: WKWFWFXUCYFJTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.304626
• LogD (pH = 7.4): 2.9424815
• Log P: 2.971265
• 摩尔折射率: 95.2904 cm^3
• 极化性: 36.027027 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.1
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5