(1-phenylcyclopentyl)methanamine

• ChemBase编号: 4144
• 分子式: C12H17N
• 平均质量: 175.27008
• 单一同位素质量: 175.13609955
• SMILES: C1CCCC1(c1ccccc1)CN
• Canonical SMILES: NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
• InChIKey: SJWOFBVBNFLWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-phenylcyclopentyl)methanamine
• IUPAC传统名: (1-phenylcyclopentyl)methanamine
• 别名: 1-(1-phenylcyclopentyl)methanamine; 1-(1-phenylcyclopentyl)methylamine; C-(1-Phenyl-cyclopentyl)-methylamine; 1-(1-PHENYLCYCLOPENTYL)METHANAMINE; 1-Phenylcyclopentanemethylamine; 1-(1-phenylcyclopentyl)methylamine; (1-phenylcyclopentyl)methylamine

登记号

• CAS号: 17511-89-6
• MDL号: MFCD00995874
• PubChem SID: 46505106; 160967576
• PubChem CID: 205131

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.43005642
• LogD (pH = 7.4): 0.52311367
• Log P: 2.5560606
• 摩尔折射率: 55.5559 cm^3
• 极化性: 22.157375 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.88
• LOG S: -3.47
• 溶解度: 6.00e-02 g/l

分子性质

理化性质

• 疏水性(logP): 2.985

产品相关信息

• 纯度: 95%

详细说明

DrugBank - DB04577

• Drug Groups: experimental
• Affected Organisms: Humans and other mammals