N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase ID: 765890
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H28N6O2/c1-15-6-9-25(10-7-15)13-19-22-23-24-26(19)14-20(27)21-12-18-17-5-3-2-4-16(17)8-11-28-18/h2-5,15,18H,6-14H2,1H3,(H,21,27)
• InChIKey: HQJUXNPAXWUOSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.985047
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.22710355
• LogD (pH = 7.4): 1.135252
• Log P: 1.1765301
• Molar Refractivity: 119.5343 cm^3
• Polarizability: 40.827755 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.0
• LOG S: -3.02
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6