N-{3-[(2-methylpropyl)carbamoyl]phenyl}-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 518309
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: C(=O)(N1CCN(CC1)CCSC)Nc1cc(C(=O)NCC(C)C)ccc1
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C19H30N4O2S/c1-15(2)14-20-18(24)16-5-4-6-17(13-16)21-19(25)23-9-7-22(8-10-23)11-12-26-3/h4-6,13,15H,7-12,14H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: KSLACQGUENGEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2-methylpropyl)carbamoyl]phenyl}-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-{3-[(2-methylpropyl)carbamoyl]phenyl}-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• 别名: N-{3-[(isobutylamino)carbonyl]phenyl}-4-[2-(methylthio)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.042121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64021873
• LogD (pH = 7.4): 2.0932014
• Log P: 2.282871
• 摩尔折射率: 110.2864 cm^3
• 极化性: 41.449917 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.72
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7