methyl 1-[2-hydroxy-3-(4-{[(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate

• ChemBase编号: 731374
• 分子式: C22H30N2O4S
• 平均质量: 418.5496
• 单一同位素质量: 418.19262845
• SMILES: C(=O)(C1CCN(CC(COc2ccc(cc2)CNCc2cscc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCc1cscc1)O
• InChI: InChI=1S/C22H30N2O4S/c1-27-22(26)19-6-9-24(10-7-19)14-20(25)15-28-21-4-2-17(3-5-21)12-23-13-18-8-11-29-16-18/h2-5,8,11,16,19-20,23,25H,6-7,9-10,12-15H2,1H3
• InChIKey: SLKPUIUKKQWSPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-hydroxy-3-(4-{[(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[2-hydroxy-3-(4-{[(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• 别名: methyl 1-[2-hydroxy-3-(4-{[(3-thienylmethyl)amino]methyl}phenoxy)propyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8051503
• LogD (pH = 7.4): 0.54212314
• Log P: 2.4861526
• 摩尔折射率: 114.6202 cm^3
• 极化性: 45.056534 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.59
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 10