N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-[4-(methylsulfanyl)phenyl]acetamide

• ChemBase编号: 484022
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: N1(Cc2cc(OC)ccc2)CC(NC(=O)Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C22H28N2O2S/c1-26-20-7-3-5-18(13-20)15-24-12-4-6-19(16-24)23-22(25)14-17-8-10-21(27-2)11-9-17/h3,5,7-11,13,19H,4,6,12,14-16H2,1-2H3,(H,23,25)
• InChIKey: QAJQQYFZGYXKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-[4-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-[4-(methylsulfanyl)phenyl]acetamide
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]-2-[4-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.504178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4469329
• LogD (pH = 7.4): 3.173635
• Log P: 3.7069557
• 摩尔折射率: 113.1495 cm^3
• 极化性: 44.06904 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.05
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5