[2-(cyclohex-1-en-1-yl)ethyl](pyridin-3-ylmethyl)amine hydrochloride

• ChemBase编号: 123954
• 分子式: C14H21ClN2
• 平均质量: 252.78294
• 单一同位素质量: 252.13932636
• SMILES: C1(=CCCCC1)CCNCc1cnccc1.Cl
• Canonical SMILES: C1CCC(=CC1)CCNCc1cccnc1.Cl
• InChI: InChI=1S/C14H20N2.ClH/c1-2-5-13(6-3-1)8-10-16-12-14-7-4-9-15-11-14;/h4-5,7,9,11,16H,1-3,6,8,10,12H2;1H
• InChIKey: IPTRTZJILVGXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(cyclohex-1-en-1-yl)ethyl](pyridin-3-ylmethyl)amine hydrochloride
• IUPAC传统名: [2-(cyclohex-1-en-1-yl)ethyl](pyridin-3-ylmethyl)amine hydrochloride
• 别名: 2-(cyclohex-1-en-1-yl)-N-(pyridin-3-ylmethyl)ethanamine hydrochloride

登记号

• PubChem SID: 162218307
• PubChem CID: 17206494

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7715095
• LogD (pH = 7.4): 0.39204794
• Log P: 2.389241
• 摩尔折射率: 68.4221 cm^3
• 极化性: 26.602203 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl