N-(3,4-dimethylphenyl)-1-(oxan-4-yl)piperidin-3-amine

• ChemBase编号: 517855
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(CC(Nc2cc(c(cc2)C)C)CCC1)C1CCOCC1
• Canonical SMILES: Cc1ccc(cc1C)NC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C18H28N2O/c1-14-5-6-16(12-15(14)2)19-17-4-3-9-20(13-17)18-7-10-21-11-8-18/h5-6,12,17-19H,3-4,7-11,13H2,1-2H3
• InChIKey: NGBCDBOVTLQPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(oxan-4-yl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(oxan-4-yl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50433886
• LogD (pH = 7.4): 0.6421652
• Log P: 2.9182618
• 摩尔折射率: 90.04 cm^3
• 极化性: 34.189987 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.55
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 3