[(1-methylpiperidin-4-yl)methyl][2-(2,4,6-trimethylphenoxy)ethyl]amine

• ChemBase编号: 506792
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: c1(c(cc(cc1C)C)C)OCCNCC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CNCCOc1c(C)cc(cc1C)C
• InChI: InChI=1S/C18H30N2O/c1-14-11-15(2)18(16(3)12-14)21-10-7-19-13-17-5-8-20(4)9-6-17/h11-12,17,19H,5-10,13H2,1-4H3
• InChIKey: FIHVCVJFGJWAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methylpiperidin-4-yl)methyl][2-(2,4,6-trimethylphenoxy)ethyl]amine
• IUPAC传统名: [(1-methylpiperidin-4-yl)methyl][2-(2,4,6-trimethylphenoxy)ethyl]amine
• 别名: 2-(mesityloxy)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.080195
• LogD (pH = 7.4): -0.949153
• Log P: 3.4788423
• 摩尔折射率: 90.6383 cm^3
• 极化性: 35.230724 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -3.5
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6