2-(4-carbamoylpiperidin-1-yl)-2-(4-methoxy-2-methylphenyl)acetic acid

• ChemBase ID: 666497
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(c2c(cc(cc2)OC)C)C(=O)O)CCC(C(=O)N)CC1
• Canonical SMILES: COc1ccc(c(c1)C)C(N1CCC(CC1)C(=O)N)C(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-10-9-12(22-2)3-4-13(10)14(16(20)21)18-7-5-11(6-8-18)15(17)19/h3-4,9,11,14H,5-8H2,1-2H3,(H2,17,19)(H,20,21)
• InChIKey: RWKXDKQZEXDTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamoylpiperidin-1-yl)-2-(4-methoxy-2-methylphenyl)acetic acid
• IUPAC Traditional name: (4-carbamoylpiperidin-1-yl)(4-methoxy-2-methylphenyl)acetic acid
• Synonyms: [4-(aminocarbonyl)piperidin-1-yl](4-methoxy-2-methylphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4008114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5035344
• LogD (pH = 7.4): -1.5066874
• Log P: -1.5035686
• Molar Refractivity: 82.1391 cm^3
• Polarizability: 31.883612 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.02
• LOG S: -4.38
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 5