3-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-ol

• ChemBase编号: 363227
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: c1(C(=O)N2CC(O)(CO)CCC2)scc2c1CCCC2
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C15H21NO3S/c17-10-15(19)6-3-7-16(9-15)14(18)13-12-5-2-1-4-11(12)8-20-13/h8,17,19H,1-7,9-10H2
• InChIKey: ULFTXMJYGINYDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559251
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.645503
• LogD (pH = 7.4): 1.6455027
• Log P: 1.645503
• 摩尔折射率: 78.9873 cm^3
• 极化性: 29.91392 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.4
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2