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

• ChemBase编号: 631664
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C2CCN(CC2)C)CCN(Cc2cc(OCC(=O)N)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C19H30N4O2/c1-21-7-5-17(6-8-21)23-11-9-22(10-12-23)14-16-3-2-4-18(13-16)25-15-19(20)24/h2-4,13,17H,5-12,14-15H2,1H3,(H2,20,24)
• InChIKey: DDGQQZOKMBGESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[4-(1-methylpiperidin-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): -5.0630336
• LogD (pH = 7.4): -1.9303224
• Log P: 0.30193773
• 摩尔折射率: 100.4719 cm^3
• 极化性: 39.27201 Å^3
• 极化表面积: 62.04 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: 0.06
• LOG S: -3.09
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 6