N,N-diethyl-1-({1-[(2Z)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 446429
• Molecular Formular: C22H28FN5O2
• Molecular Mass: 413.4884232
• Monoisotopic Mass: 413.22270338
• SMILES: c1(nnn(c1)CC1CN(C(=O)/C=C\c2cc(F)ccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)/C=C\c1cccc(c1)F)CC
• InChI: InChI=1S/C22H28FN5O2/c1-3-26(4-2)22(30)20-16-28(25-24-20)15-18-8-6-12-27(14-18)21(29)11-10-17-7-5-9-19(23)13-17/h5,7,9-11,13,16,18H,3-4,6,8,12,14-15H2,1-2H3/b11-10-
• InChIKey: AGBLAXSNZXBVFR-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-({1-[(2Z)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-({1-[(2Z)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-({1-[(2Z)-3-(3-fluorophenyl)-2-propenoyl]-3-piperidinyl}methyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6756794
• LogD (pH = 7.4): 2.6756806
• Log P: 2.6756806
• Molar Refractivity: 126.3895 cm^3
• Polarizability: 42.641518 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.44
• LOG S: -4.52
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5