methyl(quinolin-6-ylmethyl)[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase编号: 569904
• 分子式: C27H29N5O2S
• 平均质量: 487.61646
• 单一同位素质量: 487.20419619
• SMILES: N1(C(=O)c2nsnc2)CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cnsn1
• InChI: InChI=1S/C27H29N5O2S/c1-31(17-21-9-10-25-23(13-21)7-3-11-28-25)16-20-5-2-8-24(14-20)34-19-22-6-4-12-32(18-22)27(33)26-15-29-35-30-26/h2-3,5,7-11,13-15,22H,4,6,12,16-19H2,1H3
• InChIKey: JBAIMTFDSREHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinolin-6-ylmethyl)[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC传统名: methyl(quinolin-6-ylmethyl)[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• 别名: N-methyl-1-(6-quinolinyl)-N-(3-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0970206
• LogD (pH = 7.4): 2.8530164
• Log P: 4.0174336
• 摩尔折射率: 139.114 cm^3
• 极化性: 53.95866 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.35
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8