1-(3-methylphenyl)piperidin-4-amine; acetic acid

• ChemBase编号: 143891
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: Cc1cccc(c1)N1CCC(CC1)N.CC(=O)O
• Canonical SMILES: NC1CCN(CC1)c1cccc(c1)C.CC(=O)O
• InChI: InChI=1S/C12H18N2.C2H4O2/c1-10-3-2-4-12(9-10)14-7-5-11(13)6-8-14;1-2(3)4/h2-4,9,11H,5-8,13H2,1H3;1H3,(H,3,4)
• InChIKey: ISTDHWMWJPBNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)piperidin-4-amine; acetic acid
• IUPAC传统名: 1-(3-methylphenyl)piperidin-4-amine; acetic acid
• 别名: 1-(3-Methylphenyl)piperidin-4-amine acetate

登记号

• MDL号: MFCD11841248
• PubChem SID: 162238108
• PubChem CID: 45595808

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2731365
• LogD (pH = 7.4): -0.68020076
• Log P: 1.8058889
• 摩尔折射率: 60.9096 cm^3
• 极化性: 23.271395 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C14H22N2O2

详细说明

Sigma Aldrich - CBR00734

Other Notes
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