methyl[(4-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 658628
• 分子式: C23H28N4O2S2
• 平均质量: 456.62402
• 单一同位素质量: 456.16536816
• SMILES: C(=O)(N1C(CCOc2ccc(CN(Cc3sccc3)C)cc2)CCCC1)c1nsnc1
• Canonical SMILES: CN(Cc1cccs1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1nsnc1
• InChI: InChI=1S/C23H28N4O2S2/c1-26(17-21-6-4-14-30-21)16-18-7-9-20(10-8-18)29-13-11-19-5-2-3-12-27(19)23(28)22-15-24-31-25-22/h4,6-10,14-15,19H,2-3,5,11-13,16-17H2,1H3
• InChIKey: OSASYMNLXMKFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl[(4-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-(4-{2-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-2-piperidinyl]ethoxy}phenyl)-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3913388
• LogD (pH = 7.4): 3.1490755
• Log P: 4.232434
• 摩尔折射率: 126.609 cm^3
• 极化性: 47.862103 Å^3
• 极化表面积: 58.56 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: 4.17
• LOG S: -3.98
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9