methyl(quinolin-6-ylmethyl){[3-({1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl}amine

• ChemBase编号: 545716
• 分子式: C32H32F3N3O2
• 平均质量: 547.6105896
• 单一同位素质量: 547.24466194
• SMILES: C(=O)(N1CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C32H32F3N3O2/c1-37(20-24-13-14-30-26(17-24)9-5-15-36-30)19-23-7-4-10-27(18-23)40-22-25-8-6-16-38(21-25)31(39)28-11-2-3-12-29(28)32(33,34)35/h2-5,7,9-15,17-18,25H,6,8,16,19-22H2,1H3
• InChIKey: XUKSNNQMMSTVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinolin-6-ylmethyl){[3-({1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl}amine
• IUPAC传统名: methyl(quinolin-6-ylmethyl){[3-({1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}methoxy)phenyl]methyl}amine
• 别名: N-methyl-1-(6-quinolinyl)-N-[3-({1-[2-(trifluoromethyl)benzoyl]-3-piperidinyl}methoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.206567
• LogD (pH = 7.4): 4.962563
• Log P: 6.12698
• 摩尔折射率: 150.6835 cm^3
• 极化性: 57.89537 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.27
• LOG S: -6.83
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8