N-methyl-2-{4-[(3-phenyloxolan-3-yl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 663863
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C1(CN2CCN(CC(=O)NC)CC2)(c2ccccc2)COCC1
• Canonical SMILES: CNC(=O)CN1CCN(CC1)CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C18H27N3O2/c1-19-17(22)13-20-8-10-21(11-9-20)14-18(7-12-23-15-18)16-5-3-2-4-6-16/h2-6H,7-15H2,1H3,(H,19,22)
• InChIKey: POHYGADASLWJBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[(3-phenyloxolan-3-yl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-methyl-2-{4-[(3-phenyloxolan-3-yl)methyl]piperazin-1-yl}acetamide
• 别名: N-methyl-2-{4-[(3-phenyltetrahydrofuran-3-yl)methyl]piperazin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.60675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.966437
• LogD (pH = 7.4): -0.19535685
• Log P: 0.57693624
• 摩尔折射率: 91.8733 cm^3
• 极化性: 35.84227 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 0.91
• LOG S: -2.29
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5