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

• ChemBase编号: 520828
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(c2cc(OC)ccc2)CCCC1)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C21H26N2O3/c1-25-18-8-5-7-17(13-18)20-10-2-3-11-23(20)14-16-6-4-9-19(12-16)26-15-21(22)24/h4-9,12-13,20H,2-3,10-11,14-15H2,1H3,(H2,22,24)
• InChIKey: AICNBWFUXFXUIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06012338
• LogD (pH = 7.4): 1.8172139
• Log P: 2.904947
• 摩尔折射率: 101.8587 cm^3
• 极化性: 39.84832 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.04
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7