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

• ChemBase编号: 402861
• 分子式: C18H25F4N3O2
• 平均质量: 391.4036128
• 单一同位素质量: 391.18828994
• SMILES: n1(c(ncc1)C1CCN(C(=O)COCC(C(F)F)(F)F)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)COCC(C(F)F)(F)F
• InChI: InChI=1S/C18H25F4N3O2/c19-17(20)18(21,22)12-27-11-15(26)24-7-4-14(5-8-24)16-23-6-9-25(16)10-13-2-1-3-13/h6,9,13-14,17H,1-5,7-8,10-12H2
• InChIKey: OFWNIKUMKVGCCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 90.5725 cm^3
• 极化性: 34.303165 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.813074
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4526875
• LogD (pH = 7.4): 2.1025221
• Log P: 2.1330397

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.32