2-(2-chlorophenyl)-2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]acetic acid

• ChemBase ID: 550421
• Molecular Formular: C18H21ClN2O4
• Molecular Mass: 364.82334
• Monoisotopic Mass: 364.11898484
• SMILES: N(C(c1c(Cl)cccc1)C(=O)O)C(=O)C1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: OC(=O)C(c1ccccc1Cl)NC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C18H21ClN2O4/c19-14-4-2-1-3-13(14)15(18(24)25)20-16(22)11-7-9-21(10-8-11)17(23)12-5-6-12/h1-4,11-12,15H,5-10H2,(H,20,22)(H,24,25)
• InChIKey: BRPZAIPDGCBUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]acetic acid
• IUPAC Traditional name: (2-chlorophenyl)[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]acetic acid
• Synonyms: (2-chlorophenyl)({[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5766752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2127135
• LogD (pH = 7.4): -1.6458881
• Log P: 1.7051616
• Molar Refractivity: 92.0066 cm^3
• Polarizability: 35.85456 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -3.19
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5