1-(2,3-difluoro-6-methoxybenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 771887
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C(C)C)CC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCC(CC1)c1nccn1C(C)C)F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-12(2)24-11-8-22-18(24)13-6-9-23(10-7-13)19(25)16-15(26-3)5-4-14(20)17(16)21/h4-5,8,11-13H,6-7,9-10H2,1-3H3
• InChIKey: KIFACLXHZGKQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.001395
• LogD (pH = 7.4): 2.6412613
• Log P: 2.6703267
• 摩尔折射率: 95.0816 cm^3
• 极化性: 35.4263 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.26
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4