[(5-{[4-(ethoxymethyl)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 440911
• 分子式: C16H28N2OS
• 平均质量: 296.47132
• 单一同位素质量: 296.19223453
• SMILES: c1(cc(sc1)CN1CCC(CC1)COCC)CN(C)C
• Canonical SMILES: CCOCC1CCN(CC1)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C16H28N2OS/c1-4-19-12-14-5-7-18(8-6-14)11-16-9-15(13-20-16)10-17(2)3/h9,13-14H,4-8,10-12H2,1-3H3
• InChIKey: DSEJPMILISHIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[4-(ethoxymethyl)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[4-(ethoxymethyl)piperidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{[4-(ethoxymethyl)piperidin-1-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9523575
• LogD (pH = 7.4): 0.39509746
• Log P: 2.5475156
• 摩尔折射率: 88.0754 cm^3
• 极化性: 34.08964 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 2.19
• LOG S: -2.23
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7