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

• ChemBase编号: 668289
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(CC(CNC(=O)Cc2ccc(cc2)O)CCC1)Cc1ccncc1
• Canonical SMILES: O=C(Cc1ccc(cc1)O)NCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O2/c24-19-5-3-16(4-6-19)12-20(25)22-13-18-2-1-11-23(15-18)14-17-7-9-21-10-8-17/h3-10,18,24H,1-2,11-15H2,(H,22,25)
• InChIKey: SXDMWRQNISDYOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.532967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0675125
• LogD (pH = 7.4): 0.6912637
• Log P: 1.5387988
• 摩尔折射率: 98.6914 cm^3
• 极化性: 38.203434 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: 0.57
• LOG S: -0.28
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6