N-(4-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 720245
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1)NC(=O)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H30N2O3/c1-18(27)24-21-7-3-20(4-8-21)16-25-13-11-23(17-26,12-14-25)15-19-5-9-22(28-2)10-6-19/h3-10,26H,11-17H2,1-2H3,(H,24,27)
• InChIKey: BKFDMFULIHJPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(hydroxymethyl)-4-(4-methoxybenzyl)-1-piperidinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• 摩尔折射率: 113.5633 cm^3
• 极化性: 43.390663 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
• Acid pKa: 14.2824545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37256896
• LogD (pH = 7.4): 1.2942185
• Log P: 2.7297156

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.21