methyl (2R,4S)-4-hydroxy-1-(4-methyl-5-phenylthiophene-2-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 634579
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: N1(C(=O)c2sc(c(c2)C)c2ccccc2)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1cc(c(s1)c1ccccc1)C
• InChI: InChI=1S/C19H21NO4S/c1-12-10-16(25-17(12)13-6-4-3-5-7-13)18(22)20-9-8-14(21)11-15(20)19(23)24-2/h3-7,10,14-15,21H,8-9,11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: MMXHHXVTFAGTOQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(4-methyl-5-phenylthiophene-2-carbonyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(4-methyl-5-phenylthiophene-2-carbonyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(4-methyl-5-phenyl-2-thienyl)carbonyl]piperidine-2-carboxylate

理论计算性质

JChem

• Log P: 2.4953656
• 摩尔折射率: 96.1045 cm^3
• 极化性: 38.08961 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.146309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4953656
• LogD (pH = 7.4): 2.4953656

Provided by Chembridge

• Log P: 2.01
• LOG S: -3.54
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1