[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 377314
• 分子式: C24H32N4OS
• 平均质量: 424.60208
• 单一同位素质量: 424.22968266
• SMILES: n1(c2nccs2)c(CN(CC2CCN(CC2)C)CCc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cccn1c1nccs1)CC1CCN(CC1)C
• InChI: InChI=1S/C24H32N4OS/c1-26-14-9-21(10-15-26)18-27(16-11-20-5-7-23(29-2)8-6-20)19-22-4-3-13-28(22)24-25-12-17-30-24/h3-8,12-13,17,21H,9-11,14-16,18-19H2,1-2H3
• InChIKey: OHTQICSEGACSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: 2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2706478
• LogD (pH = 7.4): 0.09261073
• Log P: 4.482075
• 摩尔折射率: 135.0122 cm^3
• 极化性: 48.191315 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -2.76
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8