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

• ChemBase编号: 775085
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(CC(c2cc(ccc2)C)CCC1)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C21H26N2O2/c1-16-5-2-7-18(11-16)19-8-4-10-23(14-19)13-17-6-3-9-20(12-17)25-15-21(22)24/h2-3,5-7,9,11-12,19H,4,8,10,13-15H2,1H3,(H2,22,24)
• InChIKey: CGFPHRQHCVGONM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.047850095
• LogD (pH = 7.4): 1.354639
• Log P: 3.2905762
• 摩尔折射率: 100.7205 cm^3
• 极化性: 39.03155 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.44
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6