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

• ChemBase编号: 462492
• 分子式: C31H35N3O2S
• 平均质量: 513.6935
• 单一同位素质量: 513.24499838
• SMILES: C(=O)(c1c(ccs1)C)N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1sccc1C
• InChI: InChI=1S/C31H35N3O2S/c1-23-15-19-37-30(23)31(35)34-17-4-3-12-27(34)14-18-36-28-13-5-8-24(20-28)21-33(2)22-26-10-6-9-25-11-7-16-32-29(25)26/h5-11,13,15-16,19-20,27H,3-4,12,14,17-18,21-22H2,1-2H3
• InChIKey: NDAZPQIMUQCNNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1436632
• LogD (pH = 7.4): 4.862855
• Log P: 6.135208
• 摩尔折射率: 151.1673 cm^3
• 极化性: 59.29973 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: 5.57
• LOG S: -6.33
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9