N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-2-(piperidin-1-yl)acetamide

• ChemBase编号: 392015
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: c1(cscc1)CN(Cc1cc(OC(CNC(=O)CN2CCCCC2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)CN1CCCCC1)C
• InChI: InChI=1S/C23H33N3O2S/c1-19(14-24-23(27)17-26-10-4-3-5-11-26)28-22-8-6-7-20(13-22)15-25(2)16-21-9-12-29-18-21/h6-9,12-13,18-19H,3-5,10-11,14-17H2,1-2H3,(H,24,27)
• InChIKey: MFHYMMHOTKVIML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-2-(piperidin-1-yl)acetamide
• 别名: N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.536215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1610665
• LogD (pH = 7.4): 2.2640903
• Log P: 3.4421887
• 摩尔折射率: 120.1657 cm^3
• 极化性: 46.71467 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -2.83
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10