(3R,4R)-1-(4,5-dimethylthiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 580354
• 分子式: C18H27NO3S
• 平均质量: 337.47688
• 单一同位素质量: 337.17116473
• SMILES: c1(sc(c(c1)C)C)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(c1sc(c(c1)C)C)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H27NO3S/c1-12-10-16(23-14(12)3)17(20)19-7-6-18(21,13(2)11-19)15-4-8-22-9-5-15/h10,13,15,21H,4-9,11H2,1-3H3/t13-,18+/m1/s1
• InChIKey: AEQOVEJWLJIQJH-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4,5-dimethylthiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(4,5-dimethylthiophene-2-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(4,5-dimethyl-2-thienyl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4863405
• LogD (pH = 7.4): 2.4863405
• Log P: 2.4863405
• 摩尔折射率: 93.241 cm^3
• 极化性: 35.486877 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.16
• LOG S: -3.5
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2