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

• ChemBase编号: 577874
• 分子式: C24H29N3O2S2
• 平均质量: 455.63596
• 单一同位素质量: 455.17011918
• SMILES: N1(C(=O)Cc2cscc2)CC(COc2ccc(CN(Cc3nccs3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1nccs1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cc1cscc1
• InChI: InChI=1S/C24H29N3O2S2/c1-26(16-23-25-9-12-31-23)14-19-4-6-22(7-5-19)29-17-21-3-2-10-27(15-21)24(28)13-20-8-11-30-18-20/h4-9,11-12,18,21H,2-3,10,13-17H2,1H3
• InChIKey: CQFOTCDOZUMILY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3403347
• LogD (pH = 7.4): 3.501564
• Log P: 3.5840433
• 摩尔折射率: 126.4811 cm^3
• 极化性: 48.87914 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9