2-(3-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 500190
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(C2CCN(Cc3cc(OCC(=O)N)ccc3)CC2)ccnc1C
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCC(CC1)c1ccnc(n1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-21-8-5-18(22-14)16-6-9-23(10-7-16)12-15-3-2-4-17(11-15)25-13-19(20)24/h2-5,8,11,16H,6-7,9-10,12-13H2,1H3,(H2,20,24)
• InChIKey: YAHQFZBFMLCJHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.52365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4472903
• LogD (pH = 7.4): 0.3355149
• Log P: 1.4416595
• 摩尔折射率: 96.6471 cm^3
• 极化性: 37.230484 Å^3
• 极化表面积: 81.34 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: 0.11
• LOG S: -3.09
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 6