2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 584557
• 分子式: C31H36N4O3
• 平均质量: 512.64254
• 单一同位素质量: 512.27874103
• SMILES: c1(CC(=O)N2CC(COc3cc(CN(Cc4cc5c(nccc5)cc4)C)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C31H36N4O3/c1-22-29(23(2)38-33-22)17-31(36)35-14-6-8-26(20-35)21-37-28-10-4-7-24(16-28)18-34(3)19-25-11-12-30-27(15-25)9-5-13-32-30/h4-5,7,9-13,15-16,26H,6,8,14,17-21H2,1-3H3
• InChIKey: ITONSCGIAQEFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[3-({1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}methoxy)phenyl]-N-methyl-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0043133
• LogD (pH = 7.4): 2.7603562
• Log P: 3.9247737
• 摩尔折射率: 149.9444 cm^3
• 极化性: 58.582916 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -5.36
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 9