1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 822434
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)C2CN(Cc3occc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C19H27N5O2/c1-22-14-20-21-18(22)15-6-9-24(10-7-15)19(25)16-4-2-8-23(12-16)13-17-5-3-11-26-17/h3,5,11,14-16H,2,4,6-10,12-13H2,1H3
• InChIKey: FGCSGMFYAVEXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-(2-furylmethyl)-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5423799
• LogD (pH = 7.4): -0.8024875
• Log P: 0.38183814
• Molar Refractivity: 101.1397 cm^3
• Polarizability: 37.875217 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.68
• LOG S: -2.39
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4