N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide dihydrochloride

• ChemBase编号: 259093
• 分子式: C14H23Cl2N3O
• 平均质量: 320.25792
• 单一同位素质量: 319.12181773
• SMILES: N1C(C(=O)NCCN(C)C)Cc2c(C1)cccc2.Cl.Cl
• Canonical SMILES: CN(CCNC(=O)C1NCc2c(C1)cccc2)C.Cl.Cl
• InChI: InChI=1S/C14H21N3O.2ClH/c1-17(2)8-7-15-14(18)13-9-11-5-3-4-6-12(11)10-16-13;;/h3-6,13,16H,7-10H2,1-2H3,(H,15,18);2*1H
• InChIKey: ORXPWPHKNKDXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide dihydrochloride
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide dihydrochloride
• 别名: N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide dihydrochloride

登记号

• MDL号: MFCD11857943
• PubChem SID: 164315003
• PubChem CID: 42948597

理论计算性质

• Acid pKa: 15.733029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.5089006
• LogD (pH = 7.4): -1.0392203
• Log P: 0.6968007
• 摩尔折射率: 73.1835 cm^3
• 极化性: 28.593426 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 236 - 238°C
• 疏水性(logP): 1.122

产品相关信息

• 纯度: 95%