(3-{2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 421889
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)c1nccn1CCCN(C)C)F
• InChI: InChI=1S/C21H29FN4O2/c1-24(2)10-4-11-25-14-9-23-20(25)16-7-12-26(13-8-16)21(27)18-15-17(22)5-6-19(18)28-3/h5-6,9,14-16H,4,7-8,10-13H2,1-3H3
• InChIKey: SYLWCFOBGQPWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2641344
• LogD (pH = 7.4): -0.43874308
• Log P: 1.8328462
• 摩尔折射率: 108.5823 cm^3
• 极化性: 40.894005 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.36
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7