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

• ChemBase编号: 683997
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: c1(CC(=O)N2CC(COc3ccc(CN(Cc4nocc4)C)cc3)CCC2)c(onc1C)C
• Canonical SMILES: CN(Cc1ccon1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C25H32N4O4/c1-18-24(19(2)33-26-18)13-25(30)29-11-4-5-21(15-29)17-31-23-8-6-20(7-9-23)14-28(3)16-22-10-12-32-27-22/h6-10,12,21H,4-5,11,13-17H2,1-3H3
• InChIKey: ZMOYLFREXPPKBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9873436
• LogD (pH = 7.4): 2.1339154
• Log P: 2.2131364
• 摩尔折射率: 126.9429 cm^3
• 极化性: 47.9585 Å^3
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.71
• LOG S: -3.29
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 9