N-(4-methoxy-4-methylpentan-2-yl)-1-(3-methylphenyl)piperidin-4-amine

• ChemBase编号: 388853
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: N1(c2cc(ccc2)C)CCC(NC(CC(OC)(C)C)C)CC1
• Canonical SMILES: COC(CC(NC1CCN(CC1)c1cccc(c1)C)C)(C)C
• InChI: InChI=1S/C19H32N2O/c1-15-7-6-8-18(13-15)21-11-9-17(10-12-21)20-16(2)14-19(3,4)22-5/h6-8,13,16-17,20H,9-12,14H2,1-5H3
• InChIKey: GMHWUVNGQXJMIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-4-methylpentan-2-yl)-1-(3-methylphenyl)piperidin-4-amine
• IUPAC传统名: N-(4-methoxy-4-methylpentan-2-yl)-1-(3-methylphenyl)piperidin-4-amine
• 别名: N-(3-methoxy-1,3-dimethylbutyl)-1-(3-methylphenyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11022421
• LogD (pH = 7.4): 0.5049317
• Log P: 3.3651803
• 摩尔折射率: 95.0689 cm^3
• 极化性: 36.85201 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: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.5
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6