N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 679438
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(Cc2cc(O)ccc2)CC(CNC(=O)COC)CCC1
• Canonical SMILES: COCC(=O)NCC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C16H24N2O3/c1-21-12-16(20)17-9-14-5-3-7-18(11-14)10-13-4-2-6-15(19)8-13/h2,4,6,8,14,19H,3,5,7,9-12H2,1H3,(H,17,20)
• InChIKey: PGZRSXCKGBEHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-2-methoxyacetamide
• 别名: N-{[1-(3-hydroxybenzyl)piperidin-3-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 9.46561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7851082
• LogD (pH = 7.4): -0.021580387
• Log P: 0.73564
• 摩尔折射率: 82.5798 cm^3
• 极化性: 32.044373 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -2.33
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6