(3S,5S)-5-(cyclopropylcarbamoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 832526
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(noc1CN1C[C@@H](C(=O)NC2CC2)C[C@H](C(=O)O)C1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(Cc2onc(n2)c2ccccc2)C[C@H](C1)C(=O)NC1CC1
• InChI: InChI=1S/C19H22N4O4/c24-18(20-15-6-7-15)13-8-14(19(25)26)10-23(9-13)11-16-21-17(22-27-16)12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,20,24)(H,25,26)/t13-,14-/m0/s1
• InChIKey: IIQBECOZMNABHN-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-[(cyclopropylamino)carbonyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6291873
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1187264
• LogD (pH = 7.4): -1.2179605
• Log P: -1.1188458
• 摩尔折射率: 108.1988 cm^3
• 极化性: 37.803852 Å^3
• 极化表面积: 108.56 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: 7
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 6