2-[(methylcarbamoyl)methyl]-3-oxo-N-[4-(pentyloxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 708678
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)Nc2ccc(cc2)OCCCCC)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CCCCCOc1ccc(cc1)NC(=O)N1CCNC(=O)C1CC(=O)NC
• InChI: InChI=1S/C19H28N4O4/c1-3-4-5-12-27-15-8-6-14(7-9-15)22-19(26)23-11-10-21-18(25)16(23)13-17(24)20-2/h6-9,16H,3-5,10-13H2,1-2H3,(H,20,24)(H,21,25)(H,22,26)
• InChIKey: MRVSYAXBMMQGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(methylcarbamoyl)methyl]-3-oxo-N-[4-(pentyloxy)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 2-[(methylcarbamoyl)methyl]-3-oxo-N-[4-(pentyloxy)phenyl]piperazine-1-carboxamide
• 别名: 2-[2-(methylamino)-2-oxoethyl]-3-oxo-N-[4-(pentyloxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.476647
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0024368
• LogD (pH = 7.4): 1.0024365
• Log P: 1.0024368
• 摩尔折射率: 102.4116 cm^3
• 极化性: 39.009117 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 0.24
• LOG S: -3.46
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8