N-(3-carbamoylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide

• ChemBase编号: 423011
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)Nc1cc(C(=O)N)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Nc1cccc(c1)C(=O)N
• InChI: InChI=1S/C22H26N4O2/c23-21(27)18-6-3-7-19(14-18)24-22(28)26-12-10-25(11-13-26)20-9-8-16-4-1-2-5-17(16)15-20/h1-7,14,20H,8-13,15H2,(H2,23,27)(H,24,28)
• InChIKey: KYVGPVWMSDLAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-carbamoylphenyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)phenyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.025644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.34682742
• LogD (pH = 7.4): 2.06665
• Log P: 2.5798812
• 摩尔折射率: 111.468 cm^3
• 极化性: 41.572205 Å^3
• 极化表面积: 78.67 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: 2
• Log P: 2.24
• LOG S: -3.87
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3