2-benzyl-3-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide

• ChemBase编号: 782274
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N1C(C(=O)NCC1)Cc1ccccc1)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C22H25N3O2/c26-21-20(15-16-7-2-1-3-8-16)25(14-13-23-21)22(27)24-19-12-6-10-17-9-4-5-11-18(17)19/h1-3,6-8,10,12,20H,4-5,9,11,13-15H2,(H,23,26)(H,24,27)
• InChIKey: SYIPXMZDMHWLAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-3-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
• IUPAC传统名: 2-benzyl-3-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
• 别名: 2-benzyl-3-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.352186
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7252994
• LogD (pH = 7.4): 3.725299
• Log P: 3.7252994
• 摩尔折射率: 106.8207 cm^3
• 极化性: 40.263847 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3