2-[1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-2-yl]acetic acid

• ChemBase ID: 773852
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N1(Cc2c(OCCN3CCOCC3)cccc2)C(CC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CC1CCCCN1Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C20H30N2O4/c23-20(24)15-18-6-3-4-8-22(18)16-17-5-1-2-7-19(17)26-14-11-21-9-12-25-13-10-21/h1-2,5,7,18H,3-4,6,8-16H2,(H,23,24)
• InChIKey: ZSZCJBSEGIJEFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-2-yl]acetic acid
• IUPAC Traditional name: [1-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperidin-2-yl]acetic acid
• Synonyms: {1-[2-(2-morpholin-4-ylethoxy)benzyl]piperidin-2-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.7537 cm^3
• Polarizability: 39.58553 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.3846264
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6300989
• LogD (pH = 7.4): -0.60998577
• Log P: -0.5899472

供应商提供(Chembridge)

• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -5.17