N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 670211
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: n1nn(cn1)CCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCn1cnnn1)C
• InChI: InChI=1S/C20H30N6O/c1-16(2)12-17-5-7-18(8-6-17)13-25-10-3-4-19(14-25)22-20(27)9-11-26-15-21-23-24-26/h5-8,15-16,19H,3-4,9-14H2,1-2H3,(H,22,27)
• InChIKey: SRDNOXDOTPINBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.35674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21313539
• LogD (pH = 7.4): 1.5603752
• Log P: 2.3827012
• Molar Refractivity: 119.6722 cm^3
• Polarizability: 40.852657 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.86
• LOG S: -3.08
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7