(3S,5S)-1-(3-fluoro-4-methylbenzoyl)-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 410724
• 分子式: C19H23FN2O5
• 平均质量: 378.3947232
• 单一同位素质量: 378.15910007
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)C[C@@H](C(=O)N2CCOCC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1C[C@H](C[C@@H](C1)C(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H23FN2O5/c1-12-2-3-13(9-16(12)20)17(23)22-10-14(8-15(11-22)19(25)26)18(24)21-4-6-27-7-5-21/h2-3,9,14-15H,4-8,10-11H2,1H3,(H,25,26)/t14-,15-/m0/s1
• InChIKey: QCJMBWXEBPPDDV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-(3-fluoro-4-methylbenzoyl)-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-(3-fluoro-4-methylbenzoyl)-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(3-fluoro-4-methylbenzoyl)-5-(4-morpholinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0402803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51392025
• LogD (pH = 7.4): -2.1785784
• Log P: 0.9569407
• 摩尔折射率: 95.1913 cm^3
• 极化性: 35.971096 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.37
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3