1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 816910
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(C(=O)N2CCN(C(=O)c3[nH]ccc3)CC2)C)Cc2c(CC1)cccc2
• Canonical SMILES: CC(C(=O)N1CCN(CC1)C(=O)c1[nH]ccc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-16(25-10-8-17-5-2-3-6-18(17)15-25)20(26)23-11-13-24(14-12-23)21(27)19-7-4-9-22-19/h2-7,9,16,22H,8,10-15H2,1H3
• InChIKey: YHSYLACUMAKTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]propan-1-one
• 别名: 2-{1-methyl-2-oxo-2-[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]ethyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 13.757104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4654179
• LogD (pH = 7.4): 1.1896648
• Log P: 1.5697618
• 摩尔折射率: 105.7325 cm^3
• 极化性: 40.0797 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.2
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3