N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(oxan-4-yl)piperazine-1-carboxamide

• ChemBase编号: 515273
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCN(CC1)C1CCOCC1)Nc1c(CCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c1-21-19(25)7-6-16-4-2-3-5-18(16)22-20(26)24-12-10-23(11-13-24)17-8-14-27-15-9-17/h2-5,17H,6-15H2,1H3,(H,21,25)(H,22,26)
• InChIKey: UEAXWBIMXPPTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(oxan-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(oxan-4-yl)piperazine-1-carboxamide
• 别名: N-{2-[3-(methylamino)-3-oxopropyl]phenyl}-4-(tetrahydro-2H-pyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.120806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6461638
• LogD (pH = 7.4): 0.08493324
• Log P: 0.6321189
• 摩尔折射率: 106.5442 cm^3
• 极化性: 40.41956 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.21
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5