{1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase编号: 753664
• 分子式: C21H27NO3S
• 平均质量: 373.50898
• 单一同位素质量: 373.17116473
• SMILES: c1(C(=O)N2CC(CCc3ccccc3)(CO)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCC(C1)(CO)CCc1ccccc1
• InChI: InChI=1S/C21H27NO3S/c1-25-14-18-8-9-19(26-18)20(24)22-13-5-11-21(15-22,16-23)12-10-17-6-3-2-4-7-17/h2-4,6-9,23H,5,10-16H2,1H3
• InChIKey: MTNMQKRPVQEPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[5-(methoxymethyl)thiophene-2-carbonyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• 别名: [1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-(2-phenylethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.069885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5278456
• LogD (pH = 7.4): 3.5278456
• Log P: 3.5278456
• 摩尔折射率: 105.2543 cm^3
• 极化性: 40.347626 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.59
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6