methyl 4-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}thiophene-2-carboxylate

• ChemBase编号: 417999
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: c1(scc(c1)CN1CCC(C(Cc2ccccc2)O)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H25NO3S/c1-24-20(23)19-12-16(14-25-19)13-21-9-7-17(8-10-21)18(22)11-15-5-3-2-4-6-15/h2-6,12,14,17-18,22H,7-11,13H2,1H3
• InChIKey: PLDGIFJQPAZGHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5171192
• LogD (pH = 7.4): 3.2176535
• Log P: 3.6825626
• 摩尔折射率: 101.096 cm^3
• 极化性: 39.08478 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.42
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7