(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 506146
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1sc(cc1)C
• Canonical SMILES: O=C([C@H]1CN(Cc2ccc(s2)C)C[C@H](C1)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O3S/c1-12-2-7-17(26-12)11-22-9-13(8-14(10-22)19(24)25)18(23)21-16-5-3-15(20)4-6-16/h2-7,13-14H,8-11H2,1H3,(H,21,23)(H,24,25)/t13-,14+/m1/s1
• InChIKey: DNYJKNWQHAEKAD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-{[(4-fluorophenyl)amino]carbonyl}-1-[(5-methyl-2-thienyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7424362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92262554
• LogD (pH = 7.4): 0.925716
• Log P: 0.92746615
• 摩尔折射率: 99.3544 cm^3
• 极化性: 37.30164 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.1
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5