methyl 4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}thiophene-2-carboxylate

• ChemBase编号: 552278
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(scc(c1)CN1CC(OCc2cnccc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H22N2O3S/c1-22-18(21)17-8-15(13-24-17)10-20-7-3-5-16(11-20)23-12-14-4-2-6-19-9-14/h2,4,6,8-9,13,16H,3,5,7,10-12H2,1H3
• InChIKey: KNXAZSGYSDLPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}thiophene-2-carboxylate
• 别名: methyl 4-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7863176
• LogD (pH = 7.4): 2.4344585
• Log P: 2.7563906
• 摩尔折射率: 94.2263 cm^3
• 极化性: 36.503258 Å^3
• 极化表面积: 51.66 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -1.18
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7