1-[2-(dimethylamino)ethyl]-6-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 413962
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC(C(=O)NCCN2Cc3c(CC2)cccc3)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCCN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C21H32N4O2/c1-23(2)13-14-25-16-19(7-8-20(25)26)21(27)22-10-12-24-11-9-17-5-3-4-6-18(17)15-24/h3-6,19H,7-16H2,1-2H3,(H,22,27)
• InChIKey: HZGLGKSSLVJXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-6-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-1-[2-(dimethylamino)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.91161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2972884
• LogD (pH = 7.4): -0.85329014
• Log P: 0.6856715
• 摩尔折射率: 108.5208 cm^3
• 极化性: 41.88246 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.5
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7