N,N-diethyl-1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 673579
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(nnn(c1)C1CN(C/C=C/c2occc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)C/C=C/c1ccco1)CC
• InChI: InChI=1S/C19H27N5O2/c1-3-23(4-2)19(25)18-15-24(21-20-18)16-8-5-11-22(14-16)12-6-9-17-10-7-13-26-17/h6-7,9-10,13,15-16H,3-5,8,11-12,14H2,1-2H3/b9-6+
• InChIKey: GRESQWXTEJPXPV-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.0
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 2.69

JChem

• Molar Refractivity: 113.8678 cm^3
• Polarizability: 38.224606 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2509274
• LogD (pH = 7.4): 1.9100516
• Log P: 2.296533