4-(4-methoxyphenoxy)-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 641785
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: c1(cscc1)CN1CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C17H21NO2S/c1-19-15-2-4-16(5-3-15)20-17-6-9-18(10-7-17)12-14-8-11-21-13-14/h2-5,8,11,13,17H,6-7,9-10,12H2,1H3
• InChIKey: DJSSXIRNNFQLQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenoxy)-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 4-(4-methoxyphenoxy)-1-(thiophen-3-ylmethyl)piperidine
• 别名: 4-(4-methoxyphenoxy)-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49579942
• LogD (pH = 7.4): 2.2687783
• Log P: 3.1896245
• 摩尔折射率: 86.1539 cm^3
• 极化性: 33.607468 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.47
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5