4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(4-fluorobenzoyl)piperidine

• ChemBase编号: 468043
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ccc(cc2)F)CC1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H22FN3O/c20-17-5-3-16(4-6-17)19(24)22-10-7-15(8-11-22)18-21-9-12-23(18)13-14-1-2-14/h3-6,9,12,14-15H,1-2,7-8,10-11,13H2
• InChIKey: BQILKAWIAFTSJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(4-fluorobenzoyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(4-fluorobenzoyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(4-fluorobenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0121381
• LogD (pH = 7.4): 2.661973
• Log P: 2.6924903
• 摩尔折射率: 91.1766 cm^3
• 极化性: 34.27036 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.04
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4