N-[2-methoxy-5-(methylcarbamoyl)phenyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide

• ChemBase编号: 829523
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: C(=O)(N1CCN(Cc2sccc2)CC1)Nc1cc(C(=O)NC)ccc1OC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCN(CC1)Cc1cccs1)OC
• InChI: InChI=1S/C19H24N4O3S/c1-20-18(24)14-5-6-17(26-2)16(12-14)21-19(25)23-9-7-22(8-10-23)13-15-4-3-11-27-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: GALQLCOHEZJXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-(methylcarbamoyl)phenyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-methoxy-5-(methylcarbamoyl)phenyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
• 别名: N-{2-methoxy-5-[(methylamino)carbonyl]phenyl}-4-(2-thienylmethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32226428
• LogD (pH = 7.4): 1.6090467
• Log P: 1.7258819
• 摩尔折射率: 107.382 cm^3
• 极化性: 39.980663 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: 1.15
• LOG S: -3.01
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5