N-[(4-hydroxyphenyl)methyl]-2-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 562180
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N(Cc1ccc(cc1)O)Cc1ccncc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CC(=O)N(Cc1ccc(cc1)O)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-23-12-8-17(9-13-23)14-21(26)24(16-19-6-10-22-11-7-19)15-18-2-4-20(25)5-3-18/h2-7,10-11,17,25H,8-9,12-16H2,1H3
• InChIKey: PBERAEIJYPTBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-2-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-2-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(4-hydroxybenzyl)-2-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.5663805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.163533
• LogD (pH = 7.4): 0.62365353
• Log P: 1.6971624
• 摩尔折射率: 103.6099 cm^3
• 极化性: 40.045597 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.4
• LOG S: -1.09
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6