2-(3-{[4-(oxan-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 492361
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C2CCOCC2)CCN(Cc2cc(OCC(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c19-18(22)14-24-17-3-1-2-15(12-17)13-20-6-8-21(9-7-20)16-4-10-23-11-5-16/h1-3,12,16H,4-11,13-14H2,(H2,19,22)
• InChIKey: NMIKKEGUWMWDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(oxan-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(oxan-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9170792
• LogD (pH = 7.4): -1.2832004
• Log P: 0.2363177
• 摩尔折射率: 93.4963 cm^3
• 极化性: 36.597015 Å^3
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.75
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 6