2-[1-(1-benzylpiperidin-4-yl)-3-oxopiperazin-2-yl]-N-methylacetamide

• ChemBase编号: 776824
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H28N4O2/c1-20-18(24)13-17-19(25)21-9-12-23(17)16-7-10-22(11-8-16)14-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3,(H,20,24)(H,21,25)
• InChIKey: QOMWQTXIEBSBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-benzylpiperidin-4-yl)-3-oxopiperazin-2-yl]-N-methylacetamide
• IUPAC传统名: 2-[1-(1-benzylpiperidin-4-yl)-3-oxopiperazin-2-yl]-N-methylacetamide
• 别名: 2-[1-(1-benzylpiperidin-4-yl)-3-oxopiperazin-2-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.223459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.680196
• LogD (pH = 7.4): -1.7173885
• Log P: 0.008326312
• 摩尔折射率: 98.1345 cm^3
• 极化性: 38.2782 Å^3
• 极化表面积: 64.68 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: 0.92
• LOG S: -2.5
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5