1-{[4-(2-methylpropyl)phenyl]methyl}-N-(oxan-4-yl)piperidin-3-amine

• ChemBase编号: 664562
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(CC(NC2CCOCC2)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC1CCOCC1)C
• InChI: InChI=1S/C21H34N2O/c1-17(2)14-18-5-7-19(8-6-18)15-23-11-3-4-21(16-23)22-20-9-12-24-13-10-20/h5-8,17,20-22H,3-4,9-16H2,1-2H3
• InChIKey: NNELRUWPWKKZIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2-methylpropyl)phenyl]methyl}-N-(oxan-4-yl)piperidin-3-amine
• IUPAC传统名: 1-{[4-(2-methylpropyl)phenyl]methyl}-N-(oxan-4-yl)piperidin-3-amine
• 别名: 1-(4-isobutylbenzyl)-N-(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): -0.5065362
• LogD (pH = 7.4): 0.915112
• Log P: 3.6665676
• 摩尔折射率: 101.8036 cm^3
• 极化性: 40.200153 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: 3.87
• LOG S: -2.77
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5