3-(hydroxymethyl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidin-3-ol

• ChemBase编号: 385449
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(C(=O)N2CC(O)(CO)CCC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C18H21NO3S/c1-13-16(14-6-3-2-4-7-14)15(10-23-13)17(21)19-9-5-8-18(22,11-19)12-20/h2-4,6-7,10,20,22H,5,8-9,11-12H2,1H3
• InChIKey: ZEFDWHHVZCXLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3538954
• LogD (pH = 7.4): 2.3538952
• Log P: 2.3538957
• 摩尔折射率: 91.9135 cm^3
• 极化性: 36.086548 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.69
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3