[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl][(4-phenyl-1,3-thiazol-2-yl)methyl]amine

• ChemBase编号: 591110
• 分子式: C26H33N3OS
• 平均质量: 435.62472
• 单一同位素质量: 435.23443369
• SMILES: n1c(csc1CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1scc(n1)c1ccccc1)CC1CCN(CC1)C
• InChI: InChI=1S/C26H33N3OS/c1-28-15-12-22(13-16-28)18-29(17-14-21-8-10-24(30-2)11-9-21)19-26-27-25(20-31-26)23-6-4-3-5-7-23/h3-11,20,22H,12-19H2,1-2H3
• InChIKey: ZHMMMHKIQDPABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl][(4-phenyl-1,3-thiazol-2-yl)methyl]amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl][(4-phenyl-1,3-thiazol-2-yl)methyl]amine
• 别名: 2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]-N-[(4-phenyl-1,3-thiazol-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): -1.136608
• LogD (pH = 7.4): 2.001051
• Log P: 5.0225472
• 摩尔折射率: 130.0002 cm^3
• 极化性: 51.88375 Å^3
• 极化表面积: 28.6 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: 4.94
• LOG S: -3.23
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8