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

• ChemBase编号: 443131
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(CC(C(=O)Cc2ccccc2)CCC1)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c23-22(26)16-27-20-10-4-8-18(12-20)14-24-11-5-9-19(15-24)21(25)13-17-6-2-1-3-7-17/h1-4,6-8,10,12,19H,5,9,11,13-16H2,(H2,23,26)
• InChIKey: MRYJMLNQQQBPMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.72

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.157394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21698697
• LogD (pH = 7.4): 1.9907166
• Log P: 2.8209956
• 摩尔折射率: 105.4716 cm^3
• 极化性: 41.088997 Å^3
• 极化表面积: 72.63 Å^2