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

• ChemBase编号: 450840
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: C(=O)(N1CC(COc2ccc(CN(Cc3nocc3)C)cc2)CCC1)Cc1sccc1
• Canonical SMILES: CN(Cc1ccon1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cc1cccs1
• InChI: InChI=1S/C24H29N3O3S/c1-26(17-21-10-12-30-25-21)15-19-6-8-22(9-7-19)29-18-20-4-2-11-27(16-20)24(28)14-23-5-3-13-31-23/h3,5-10,12-13,20H,2,4,11,14-18H2,1H3
• InChIKey: ULTQMFLYFGYHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-(thiophen-2-yl)ethanone
• 别名: (3-isoxazolylmethyl)methyl(4-{[1-(2-thienylacetyl)-3-piperidinyl]methoxy}benzyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2047958
• LogD (pH = 7.4): 3.3513205
• Log P: 3.4305408
• 摩尔折射率: 122.6496 cm^3
• 极化性: 47.08908 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.68
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9