2-(3-hydroxyphenyl)-N-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 459289
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(Cc2cnccc2)CCC(CNC(=O)Cc2cc(O)ccc2)CC1
• Canonical SMILES: O=C(Cc1cccc(c1)O)NCC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O2/c24-19-5-1-3-17(11-19)12-20(25)22-14-16-6-9-23(10-7-16)15-18-4-2-8-21-13-18/h1-5,8,11,13,16,24H,6-7,9-10,12,14-15H2,(H,22,25)
• InChIKey: RMRGWACBAWLADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-N-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(3-hydroxyphenyl)-N-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl}acetamide
• 别名: 2-(3-hydroxyphenyl)-N-{[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.476502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0875171
• LogD (pH = 7.4): 0.6720787
• Log P: 1.4876058
• 摩尔折射率: 98.7902 cm^3
• 极化性: 38.203716 Å^3
• 极化表面积: 65.46 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: 0.61
• LOG S: -0.32
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6