N-(4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 767194
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C2CCOCC2)CCN(Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H27N3O2/c1-15(22)19-17-4-2-16(3-5-17)14-20-8-10-21(11-9-20)18-6-12-23-13-7-18/h2-5,18H,6-14H2,1H3,(H,19,22)
• InChIKey: XSMURUCSKPOALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(oxan-4-yl)piperazin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.35508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2095184
• LogD (pH = 7.4): -0.58818406
• Log P: 0.9606586
• 摩尔折射率: 93.9893 cm^3
• 极化性: 35.906982 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.92
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4