methyl(quinolin-8-ylmethyl)[(3-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]amine

• ChemBase编号: 598263
• 分子式: C28H31N5O2S
• 平均质量: 501.64304
• 单一同位素质量: 501.21984626
• SMILES: C(=O)(N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)c1nsnc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1nsnc1
• InChI: InChI=1S/C28H31N5O2S/c1-32(20-23-9-5-8-22-10-6-14-29-27(22)23)19-21-7-4-12-25(17-21)35-16-13-24-11-2-3-15-33(24)28(34)26-18-30-36-31-26/h4-10,12,14,17-18,24H,2-3,11,13,15-16,19-20H2,1H3
• InChIKey: WUZCDWPOSKNROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinolin-8-ylmethyl)[(3-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]amine
• IUPAC传统名: methyl(quinolin-8-ylmethyl)[(3-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]amine
• 别名: N-methyl-1-(8-quinolinyl)-N-(3-{2-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-2-piperidinyl]ethoxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4856625
• LogD (pH = 7.4): 3.2048542
• Log P: 4.477207
• 摩尔折射率: 143.6404 cm^3
• 极化性: 55.802628 Å^3
• 极化表面积: 71.45 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: 4.41
• LOG S: -4.61
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 9