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

• ChemBase ID: 496670
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: n1nn(cn1)CCC(=O)N1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccc2c1cccc2)CCn1cnnn1
• InChI: InChI=1S/C21H24N6O2/c28-20(10-12-27-15-23-24-25-27)26-11-4-5-16(14-26)13-22-21(29)19-9-3-7-17-6-1-2-8-18(17)19/h1-3,6-9,15-16H,4-5,10-14H2,(H,22,29)
• InChIKey: ZDACHWLFMALLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402771
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0839499
• LogD (pH = 7.4): 1.0839503
• Log P: 1.0839503
• Molar Refractivity: 122.5997 cm^3
• Polarizability: 42.37782 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.57
• LOG S: -4.03
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6