4-(1H-pyrrole-2-carbonyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide

• ChemBase编号: 598329
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C(=O)(N1CCN(C(=O)c2[nH]ccc2)CC1)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccc[nH]1)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C20H24N4O2/c25-19(18-9-4-10-21-18)23-11-13-24(14-12-23)20(26)22-17-8-3-6-15-5-1-2-7-16(15)17/h3-4,6,8-10,21H,1-2,5,7,11-14H2,(H,22,26)
• InChIKey: QJLRLJUOIDDZEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrrole-2-carbonyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(1H-pyrrole-2-carbonyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
• 别名: 4-(1H-pyrrol-2-ylcarbonyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.30999
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7050905
• LogD (pH = 7.4): 2.70509
• Log P: 2.7050905
• 摩尔折射率: 102.5014 cm^3
• 极化性: 37.766907 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.42
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 2