N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 785326
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(CCC(CC(=O)NCC(c2cc(Oc3ccccc3)ccc2)O)CC1)C
• Canonical SMILES: CN1CCC(CC1)CC(=O)NCC(c1cccc(c1)Oc1ccccc1)O
• InChI: InChI=1S/C22H28N2O3/c1-24-12-10-17(11-13-24)14-22(26)23-16-21(25)18-6-5-9-20(15-18)27-19-7-3-2-4-8-19/h2-9,15,17,21,25H,10-14,16H2,1H3,(H,23,26)
• InChIKey: OKYBSOPBVXNGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)acetamide
• 别名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.005616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6127812
• LogD (pH = 7.4): 1.068751
• Log P: 2.4630404
• 摩尔折射率: 106.4799 cm^3
• 极化性: 41.693405 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.06
• LOG S: -4.5
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7