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

• ChemBase编号: 563440
• 分子式: C30H33N3O2S
• 平均质量: 499.66692
• 单一同位素质量: 499.22934831
• SMILES: C(=O)(N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)c1sccc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1cccs1
• InChI: InChI=1S/C30H33N3O2S/c1-32(22-25-10-5-9-24-11-6-16-31-29(24)25)21-23-8-4-13-27(20-23)35-18-15-26-12-2-3-17-33(26)30(34)28-14-7-19-36-28/h4-11,13-14,16,19-20,26H,2-3,12,15,17-18,21-22H2,1H3
• InChIKey: WLHJRRIRGSUTEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6302419
• LogD (pH = 7.4): 4.3494334
• Log P: 5.6217866
• 摩尔折射率: 146.1261 cm^3
• 极化性: 57.54072 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 5.07
• LOG S: -5.88
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9