methyl[(4-{2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine

• ChemBase编号: 557323
• 分子式: C30H34N4O2S
• 平均质量: 514.68156
• 单一同位素质量: 514.24024735
• SMILES: C(=O)(c1c(ccs1)C)N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C30H34N4O2S/c1-23-11-19-37-29(23)30(35)34-15-13-33(14-16-34)17-18-36-27-8-5-24(6-9-27)21-32(2)22-25-7-10-28-26(20-25)4-3-12-31-28/h3-12,19-20H,13-18,21-22H2,1-2H3
• InChIKey: QFOMGUZVHOLMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• IUPAC传统名: methyl[(4-{2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• 别名: N-methyl-1-[4-(2-{4-[(3-methyl-2-thienyl)carbonyl]-1-piperazinyl}ethoxy)phenyl]-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1593832
• LogD (pH = 7.4): 3.7208397
• Log P: 5.0122347
• 摩尔折射率: 150.5398 cm^3
• 极化性: 58.977077 Å^3
• 极化表面积: 48.91 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: 4.73
• LOG S: -4.33
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9