(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[1-(propan-2-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 835849
• 分子式: C18H32N2OS
• 平均质量: 324.52448
• 单一同位素质量: 324.22353465
• SMILES: c1(c(ccs1)C)CN(CC1CCN(CC1)C(C)C)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H32N2OS/c1-15(2)20-8-5-17(6-9-20)13-19(10-11-21-4)14-18-16(3)7-12-22-18/h7,12,15,17H,5-6,8-11,13-14H2,1-4H3
• InChIKey: FVVQDULRHPWKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[1-(propan-2-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(1-isopropylpiperidin-4-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-[(1-isopropylpiperidin-4-yl)methyl]-2-methoxy-N-[(3-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1210713
• LogD (pH = 7.4): -0.63038325
• Log P: 3.5547597
• 摩尔折射率: 97.0118 cm^3
• 极化性: 37.695362 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.57
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8