methyl(quinolin-6-ylmethyl){[4-({1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine

• ChemBase编号: 485123
• 分子式: C31H30F3N3O2
• 平均质量: 533.5840096
• 单一同位素质量: 533.22901188
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C31H30F3N3O2/c1-36(21-23-6-13-29-25(19-23)3-2-16-35-29)20-22-4-11-27(12-5-22)39-28-14-17-37(18-15-28)30(38)24-7-9-26(10-8-24)31(32,33)34/h2-13,16,19,28H,14-15,17-18,20-21H2,1H3
• InChIKey: MWABQJGXMAULNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6330934
• LogD (pH = 7.4): 4.368122
• Log P: 5.6248226
• 摩尔折射率: 145.9643 cm^3
• 极化性: 56.055298 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.65
• LOG S: -6.96
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7