methyl[(4-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](quinolin-5-ylmethyl)amine

• ChemBase编号: 441564
• 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(CCOc2ccc(CN(Cc3c4c(nccc4)ccc3)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1sccc1C
• InChI: InChI=1S/C31H35N3O2S/c1-23-16-20-37-30(23)31(35)34-18-4-3-8-26(34)15-19-36-27-13-11-24(12-14-27)21-33(2)22-25-7-5-10-29-28(25)9-6-17-32-29/h5-7,9-14,16-17,20,26H,3-4,8,15,18-19,21-22H2,1-2H3
• InChIKey: PWEYKJDXKJDBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl[(4-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-[4-(2-{1-[(3-methyl-2-thienyl)carbonyl]-2-piperidinyl}ethoxy)phenyl]-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.930454
• LogD (pH = 7.4): 4.5228763
• Log P: 6.135208
• 摩尔折射率: 151.1673 cm^3
• 极化性: 59.299362 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: -6.21
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9