2-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 528870
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)C(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H26N4O4/c1-19-16(23)11-15-17(24)20-6-9-22(15)18(25)13-4-7-21(8-5-13)12-14-3-2-10-26-14/h2-3,10,13,15H,4-9,11-12H2,1H3,(H,19,23)(H,20,24)
• InChIKey: PMERVSKAEIAKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-(1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3-oxo-2-piperazinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.015425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9139025
• LogD (pH = 7.4): -2.140127
• Log P: -1.2447131
• 摩尔折射率: 95.0718 cm^3
• 极化性: 36.738556 Å^3
• 极化表面积: 94.89 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: 5
• 质子供体: 2
• Log P: -1.73
• LOG S: -1.68
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 5