2-[1-(1-cyclopentanecarbonylpiperidin-4-yl)-N-[(2-methoxyphenyl)methyl]formamido]acetic acid

• ChemBase ID: 555393
• Molecular Formular: C22H30N2O5
• Molecular Mass: 402.484
• Monoisotopic Mass: 402.21547207
• SMILES: N(C(=O)C1CCN(C(=O)C2CCCC2)CC1)(Cc1c(OC)cccc1)CC(=O)O
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)CC(=O)O
• InChI: InChI=1S/C22H30N2O5/c1-29-19-9-5-4-8-18(19)14-24(15-20(25)26)22(28)17-10-12-23(13-11-17)21(27)16-6-2-3-7-16/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3,(H,25,26)
• InChIKey: FLQWYTXRNGNEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7278776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07237806
• LogD (pH = 7.4): -1.4497457
• Log P: 1.8443027
• Molar Refractivity: 108.0184 cm^3
• Polarizability: 41.976177 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -4.23
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 7