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

• ChemBase编号: 858182
• 分子式: C29H32N4O2S
• 平均质量: 500.65498
• 单一同位素质量: 500.22459728
• SMILES: C(=O)(N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)c1scnc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1cncs1
• InChI: InChI=1S/C29H32N4O2S/c1-32(20-24-9-5-8-23-10-6-14-31-28(23)24)19-22-7-4-12-26(17-22)35-16-13-25-11-2-3-15-33(25)29(34)27-18-30-21-36-27/h4-10,12,14,17-18,21,25H,2-3,11,13,15-16,19-20H2,1H3
• InChIKey: IACHRYYGUZIACD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5085882
• LogD (pH = 7.4): 3.2277844
• Log P: 4.5001373
• 摩尔折射率: 144.2287 cm^3
• 极化性: 56.649807 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.94
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9