N-[4-(furan-2-yl)phenyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 525597
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1nn(cn1)CCCN1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)CCCn1cnnn1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H24N6O2/c27-20(22-18-8-6-16(7-9-18)19-5-2-13-28-19)17-4-1-10-25(14-17)11-3-12-26-15-21-23-24-26/h2,5-9,13,15,17H,1,3-4,10-12,14H2,(H,22,27)
• InChIKey: KAMPFEZJOBNDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-[3-(1H-tetrazol-1-yl)propyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5058687
• LogD (pH = 7.4): -0.046499297
• Log P: 1.8021079
• Molar Refractivity: 120.4514 cm^3
• Polarizability: 41.288548 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.21
• LOG S: -3.86
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7