3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-fluoro-4-methoxybenzoyl)piperidine

• ChemBase编号: 491250
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H24FN3O2/c1-26-18-7-6-15(11-17(18)21)20(25)24-9-2-3-16(13-24)19-22-8-10-23(19)12-14-4-5-14/h6-8,10-11,14,16H,2-5,9,12-13H2,1H3
• InChIKey: WGPRNSYUSPDXAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-fluoro-4-methoxybenzoyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(3-fluoro-4-methoxybenzoyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-fluoro-4-methoxybenzoyl)piperidine

理论计算性质

JChem

• 极化性: 36.807846 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0240893
• LogD (pH = 7.4): 2.6619432
• Log P: 2.6907265
• 摩尔折射率: 97.4858 cm^3

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.73