2-(4-{[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl}piperidin-1-yl)acetic acid

• ChemBase ID: 451391
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n1c(oc2c1cccc2)c1ccc(NC(=O)C2CCN(CC(=O)O)CC2)cc1
• Canonical SMILES: OC(=O)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H21N3O4/c25-19(26)13-24-11-9-14(10-12-24)20(27)22-16-7-5-15(6-8-16)21-23-17-3-1-2-4-18(17)28-21/h1-8,14H,9-13H2,(H,22,27)(H,25,26)
• InChIKey: HPFUQUKWVYBTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl}piperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-{[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl}piperidin-1-yl)acetic acid
• Synonyms: [4-({[4-(1,3-benzoxazol-2-yl)phenyl]amino}carbonyl)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2628084
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18331689
• LogD (pH = 7.4): -0.18657923
• Log P: -0.18333387
• Molar Refractivity: 114.4986 cm^3
• Polarizability: 41.336166 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.54
• LOG S: -7.06
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 5