N-(4-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 853982
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(CC(Cc2cc(OC)ccc2)(CO)CCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)NC(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H30N2O3/c1-18(27)24-21-9-7-19(8-10-21)15-25-12-4-11-23(16-25,17-26)14-20-5-3-6-22(13-20)28-2/h3,5-10,13,26H,4,11-12,14-17H2,1-2H3,(H,24,27)
• InChIKey: CTKKPVRLADYVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-(hydroxymethyl)-3-(3-methoxybenzyl)-1-piperidinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.276956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21747884
• LogD (pH = 7.4): 1.4488254
• Log P: 2.885623
• 摩尔折射率: 113.4093 cm^3
• 极化性: 43.391247 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.28
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6