methyl (2R,4S)-4-hydroxy-1-{2-[(thiophen-2-ylmethyl)amino]benzoyl}piperidine-2-carboxylate

• ChemBase编号: 645281
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: N1(C(=O)c2c(NCc3sccc3)cccc2)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1ccccc1NCc1cccs1
• InChI: InChI=1S/C19H22N2O4S/c1-25-19(24)17-11-13(22)8-9-21(17)18(23)15-6-2-3-7-16(15)20-12-14-5-4-10-26-14/h2-7,10,13,17,20,22H,8-9,11-12H2,1H3/t13-,17+/m0/s1
• InChIKey: TWHJUBSOKCJPKF-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{2-[(thiophen-2-ylmethyl)amino]benzoyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-{2-[(thiophen-2-ylmethyl)amino]benzoyl}piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-{2-[(2-thienylmethyl)amino]benzoyl}piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.14631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.185206
• LogD (pH = 7.4): 2.1852634
• Log P: 2.185264
• 摩尔折射率: 100.9494 cm^3
• 极化性: 37.9849 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.85
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6