(3-{2-[1-(2-fluoro-6-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 378191
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: C(=O)(c1c(F)cccc1OC)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)c1nccn1CCCN(C)C)F
• InChI: InChI=1S/C21H29FN4O2/c1-24(2)11-5-12-25-15-10-23-20(25)16-8-13-26(14-9-16)21(27)19-17(22)6-4-7-18(19)28-3/h4,6-7,10,15-16H,5,8-9,11-14H2,1-3H3
• InChIKey: SMJQACKCXHBNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(2-fluoro-6-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(2-fluoro-6-methoxybenzoyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(2-fluoro-6-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): -2.2641342
• LogD (pH = 7.4): -0.43874308
• Log P: 1.8328462
• 摩尔折射率: 108.5823 cm^3
• 极化性: 40.895546 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: 0.9
• LOG S: -2.8
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7