3-[4-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)piperazine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 608644
• 分子式: C36H42N4O3
• 平均质量: 578.74368
• 单一同位素质量: 578.32569122
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCN(CC1)CCOc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N1CCN(CC1)CCOc1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C36H42N4O3/c1-37-27-33(35(41)32-9-5-6-10-34(32)37)36(42)40-21-19-38(20-22-40)23-24-43-31-13-11-30(12-14-31)26-39-17-15-29(16-18-39)25-28-7-3-2-4-8-28/h2-14,27,29H,15-26H2,1H3
• InChIKey: OXXGHEGNUCSDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)piperazine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[4-(2-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}ethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
• 别名: 3-{[4-(2-{4-[(4-benzyl-1-piperidinyl)methyl]phenoxy}ethyl)-1-piperazinyl]carbonyl}-1-methyl-4(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3470739
• LogD (pH = 7.4): 3.5867834
• Log P: 5.161839
• 摩尔折射率: 173.475 cm^3
• 极化性: 66.301994 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.65
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 9