4-(4-methoxybutyl)-N-{3-[(propan-2-yl)carbamoyl]phenyl}piperazine-1-carboxamide

• ChemBase编号: 435875
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(N1CCN(CC1)CCCCOC)Nc1cc(C(=O)NC(C)C)ccc1
• Canonical SMILES: COCCCCN1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C20H32N4O3/c1-16(2)21-19(25)17-7-6-8-18(15-17)22-20(26)24-12-10-23(11-13-24)9-4-5-14-27-3/h6-8,15-16H,4-5,9-14H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: VRQLAOQNXQCQNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxybutyl)-N-{3-[(propan-2-yl)carbamoyl]phenyl}piperazine-1-carboxamide
• IUPAC传统名: N-[3-(isopropylcarbamoyl)phenyl]-4-(4-methoxybutyl)piperazine-1-carboxamide
• 别名: N-{3-[(isopropylamino)carbonyl]phenyl}-4-(4-methoxybutyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0441675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.413113
• LogD (pH = 7.4): 1.212085
• Log P: 1.5499285
• 摩尔折射率: 109.1372 cm^3
• 极化性: 40.929123 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.97
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8