3-(3-methoxypropyl)-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 734338
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: C1(C(=O)O)(CN(C(=O)CN2Cc3c(CC2)cccc3)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)CN1CCc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-27-13-5-10-21(20(25)26)9-4-11-23(16-21)19(24)15-22-12-8-17-6-2-3-7-18(17)14-22/h2-3,6-7H,4-5,8-16H2,1H3,(H,25,26)
• InChIKey: LZACTASIHQAWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.096822
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.63857657
• LogD (pH = 7.4): -0.9709893
• Log P: -0.64539045
• Molar Refractivity: 104.2213 cm^3
• Polarizability: 40.36111 Å^3
• Polar Surface Area: 70.08 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: 2.31
• LOG S: -3.9
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7