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

• ChemBase编号: 343850
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H26FN3O/c22-19-8-5-16(6-9-19)7-10-20(26)24-12-1-2-18(15-24)21-23-11-13-25(21)14-17-3-4-17/h5-6,8-9,11,13,17-18H,1-4,7,10,12,14-15H2
• InChIKey: FEBLXXDPQYTBIM-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-(4-fluorophenyl)propan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(4-fluorophenyl)propan-1-one
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(4-fluorophenyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6064925
• LogD (pH = 7.4): 3.2443483
• Log P: 3.2731318
• 摩尔折射率: 99.675 cm^3
• 极化性: 38.159523 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: 3.09
• LOG S: -4.43
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6