N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase编号: 787950
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1c(c(C(=O)NC)ccc1)C
• Canonical SMILES: CNC(=O)c1cccc(c1C)NC(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H28N4O2S/c1-14-16(18(24)20-2)4-3-5-17(14)21-19(25)23-10-8-22(9-11-23)15-6-12-26-13-7-15/h3-5,15H,6-13H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: BKVLNVHWZDHGMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-methyl-3-(methylcarbamoyl)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide
• 别名: N-{2-methyl-3-[(methylamino)carbonyl]phenyl}-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.25507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.71639735
• LogD (pH = 7.4): 1.0257326
• Log P: 1.6122804
• 摩尔折射率: 108.9106 cm^3
• 极化性: 40.650562 Å^3
• 极化表面积: 64.68 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: 1.34
• LOG S: -3.09
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3