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

• ChemBase编号: 710736
• 分子式: C27H28N4O2S
• 平均质量: 472.60182
• 单一同位素质量: 472.19329716
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(CN(Cc3cc4c(nccc4)cc3)C)cc2)scnc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1scnc1
• InChI: InChI=1S/C27H28N4O2S/c1-30(18-21-6-9-25-22(15-21)3-2-12-29-25)17-20-4-7-23(8-5-20)33-24-10-13-31(14-11-24)27(32)26-16-28-19-34-26/h2-9,12,15-16,19,24H,10-11,13-14,17-18H2,1H3
• InChIKey: BJXUPQRKFUZIRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5464728
• LogD (pH = 7.4): 2.2815058
• Log P: 3.538206
• 摩尔折射率: 134.9831 cm^3
• 极化性: 52.960606 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.39
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7