4-(hydroxymethyl)-1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-ol

• ChemBase编号: 495315
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C15H21NO4S/c17-10-15(19)5-7-16(8-6-15)14(18)13-4-3-12(21-13)11-2-1-9-20-11/h3-4,11,17,19H,1-2,5-10H2
• InChIKey: IDPZRVIPXXKPKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20962659
• LogD (pH = 7.4): 0.20962644
• Log P: 0.2096266
• 摩尔折射率: 80.2883 cm^3
• 极化性: 30.807688 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -1.18
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3