methyl(quinolin-6-ylmethyl)[(4-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 714013
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(CN(Cc3cc4c(nccc4)cc3)C)cc2)nsnc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnsn1
• InChI: InChI=1S/C26H27N5O2S/c1-30(18-20-6-9-24-21(15-20)3-2-12-27-24)17-19-4-7-22(8-5-19)33-23-10-13-31(14-11-23)26(32)25-16-28-34-29-25/h2-9,12,15-16,23H,10-11,13-14,17-18H2,1H3
• InChIKey: DCLGXJSEFYADBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinolin-6-ylmethyl)[(4-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• IUPAC传统名: methyl(quinolin-6-ylmethyl)[(4-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• 别名: N-methyl-1-(6-quinolinyl)-N-(4-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]oxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.523547
• LogD (pH = 7.4): 2.2585757
• Log P: 3.515276
• 摩尔折射率: 134.3948 cm^3
• 极化性: 52.115856 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.07
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7