methyl(quinolin-6-ylmethyl){[4-(2-{4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}amine

• ChemBase编号: 637260
• 分子式: C32H33F3N4O2
• 平均质量: 562.6252296
• 单一同位素质量: 562.25556098
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C32H33F3N4O2/c1-37(23-25-6-13-30-27(21-25)3-2-14-36-30)22-24-4-11-29(12-5-24)41-20-19-38-15-17-39(18-16-38)31(40)26-7-9-28(10-8-26)32(33,34)35/h2-14,21H,15-20,22-23H2,1H3
• InChIKey: NXWIKIVGCVHVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinolin-6-ylmethyl){[4-(2-{4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}amine
• IUPAC传统名: methyl(quinolin-6-ylmethyl){[4-(2-{4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}amine
• 别名: N-methyl-1-(6-quinolinyl)-N-[4-(2-{4-[4-(trifluoromethyl)benzoyl]-1-piperazinyl}ethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3735001
• LogD (pH = 7.4): 4.1463194
• Log P: 5.4637804
• 摩尔折射率: 154.5824 cm^3
• 极化性: 59.422474 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.47
• LOG S: -5.5
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9