N-(4-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 588235
• 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(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H30N2O3/c1-19(27)24-21-9-7-20(8-10-21)17-25-14-11-23(18-26,12-15-25)13-16-28-22-5-3-2-4-6-22/h2-10,26H,11-18H2,1H3,(H,24,27)
• InChIKey: VPJGQDGRIMOUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)-1-piperidinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.283497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37245274
• LogD (pH = 7.4): 1.3336688
• Log P: 2.6510558
• 摩尔折射率: 113.1937 cm^3
• 极化性: 43.47064 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.82
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8