[3-(2-methoxyethyl)-1-(5-propylthiophene-3-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 544269
• 分子式: C17H27NO3S
• 平均质量: 325.46618
• 单一同位素质量: 325.17116473
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCOC)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCCC(C1)(CO)CCOC
• InChI: InChI=1S/C17H27NO3S/c1-3-5-15-10-14(11-22-15)16(20)18-8-4-6-17(12-18,13-19)7-9-21-2/h10-11,19H,3-9,12-13H2,1-2H3
• InChIKey: VRGVHRJXNZTPFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5502634
• LogD (pH = 7.4): 2.5502636
• Log P: 2.5502636
• 摩尔折射率: 90.2842 cm^3
• 极化性: 34.44734 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: 1.91
• LOG S: -3.21
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7