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

• ChemBase ID: 657308
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: n1nn(cn1)CCC(=O)N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C20H28N6O2/c1-24(15-18-5-3-2-4-6-18)19(27)8-7-17-9-12-25(13-10-17)20(28)11-14-26-16-21-22-23-26/h2-6,16-17H,7-15H2,1H3
• InChIKey: LJUICWAXTJBRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.77928036
• LogD (pH = 7.4): 0.77928066
• Log P: 0.7792807
• Molar Refractivity: 119.7204 cm^3
• Polarizability: 40.63433 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.03
• LOG S: -2.39
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8