N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase ID: 445849
• Molecular Formular: C22H32N6O3
• Molecular Mass: 428.52788
• Monoisotopic Mass: 428.25358891
• SMILES: c1(n(nnn1)CCC(=O)NCC1(c2ccc(cc2)OC)CCCC1)CN1CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H32N6O3/c1-30-19-6-4-18(5-7-19)22(9-2-3-10-22)17-23-21(29)8-11-28-20(24-25-26-28)16-27-12-14-31-15-13-27/h4-7H,2-3,8-17H2,1H3,(H,23,29)
• InChIKey: HZJFSJUBMYHNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC Traditional name: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• Synonyms: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.434389
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2527094
• LogD (pH = 7.4): 1.3036623
• Log P: 1.3043522
• Molar Refractivity: 130.082 cm^3
• Polarizability: 45.278988 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.99
• LOG S: -2.33
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8