2-{1-[1-(carbamoylmethyl)piperidin-4-yl]-N-[(2-methoxyphenyl)methyl]formamido}acetic acid

• ChemBase ID: 415466
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)(Cc1c(OC)cccc1)CC(=O)O
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CCN(CC1)CC(=O)N)CC(=O)O
• InChI: InChI=1S/C18H25N3O5/c1-26-15-5-3-2-4-14(15)10-21(12-17(23)24)18(25)13-6-8-20(9-7-13)11-16(19)22/h2-5,13H,6-12H2,1H3,(H2,19,22)(H,23,24)
• InChIKey: IRPNAHFWGGENMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(carbamoylmethyl)piperidin-4-yl]-N-[(2-methoxyphenyl)methyl]formamido}acetic acid
• IUPAC Traditional name: {1-[1-(carbamoylmethyl)piperidin-4-yl]-N-[(2-methoxyphenyl)methyl]formamido}acetic acid
• Synonyms: N-{[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}-N-(2-methoxybenzyl)glycine

CALCULATED PROPERTIES

JChem

• Polarizability: 36.89086 Å^3
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.629526
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0681605
• LogD (pH = 7.4): -3.3688989
• Log P: -3.0739005
• Molar Refractivity: 95.0528 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 0.24
• LOG S: -3.37