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

• ChemBase编号: 660960
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C22H28N2O3/c23-22(26)16-27-20-8-4-7-18(13-20)15-24-11-9-19(10-12-24)21(25)14-17-5-2-1-3-6-17/h1-8,13,19,21,25H,9-12,14-16H2,(H2,23,26)
• InChIKey: YCKLSHFSMWUASL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.75368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6031269
• LogD (pH = 7.4): 1.1465626
• Log P: 2.2795737
• 摩尔折射率: 106.5508 cm^3
• 极化性: 41.55985 Å^3
• 极化表面积: 75.79 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: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.6
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 8