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

• ChemBase编号: 860451
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C21H26N2O4/c1-25-19-7-2-3-8-20(19)27-17-9-11-23(12-10-17)14-16-5-4-6-18(13-16)26-15-21(22)24/h2-8,13,17H,9-12,14-15H2,1H3,(H2,22,24)
• InChIKey: OANTWZAHNWGBEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[4-(2-methoxyphenoxy)-1-piperidinyl]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): -0.6239594
• LogD (pH = 7.4): 1.1472641
• Log P: 1.922552
• 摩尔折射率: 103.4181 cm^3
• 极化性: 40.52948 Å^3
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 8