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

• ChemBase编号: 719417
• 分子式: C15H20F3N3O
• 平均质量: 315.3340096
• 单一同位素质量: 315.15584694
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CC(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)CC(F)(F)F
• InChI: InChI=1S/C15H20F3N3O/c16-15(17,18)8-13(22)20-6-1-2-12(10-20)14-19-5-7-21(14)9-11-3-4-11/h5,7,11-12H,1-4,6,8-10H2
• InChIKey: RRCNHRYFXOYTQK-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}-3,3,3-trifluoropropan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3,3,3-trifluoropropan-1-one
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3,3,3-trifluoropropanoyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.864949
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2498432
• LogD (pH = 7.4): 1.887552
• Log P: 1.9164845
• 摩尔折射率: 75.6951 cm^3
• 极化性: 28.25817 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: 2.12
• LOG S: -3.31
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5