(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 769403
• 分子式: C18H19FN2O3S
• 平均质量: 362.4184632
• 单一同位素质量: 362.1100417
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1cscc1
• Canonical SMILES: O=C([C@H]1CN(Cc2cscc2)C[C@H](C1)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN2O3S/c19-15-1-3-16(4-2-15)20-17(22)13-7-14(18(23)24)10-21(9-13)8-12-5-6-25-11-12/h1-6,11,13-14H,7-10H2,(H,20,22)(H,23,24)/t13-,14+/m1/s1
• InChIKey: ZUDKYCMVYIBDQB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-{[(4-fluorophenyl)amino]carbonyl}-1-(3-thienylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6335254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14760138
• LogD (pH = 7.4): 0.14397381
• Log P: 0.15069018
• 摩尔折射率: 94.514 cm^3
• 极化性: 35.54658 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: 2.06
• LOG S: -3.6
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5