1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 698356
• Molecular Formular: C19H25ClFN5O
• Molecular Mass: 393.8861032
• Monoisotopic Mass: 393.17316635
• SMILES: c1(nnn(c1)C1CN(Cc2c(F)cccc2Cl)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1c(F)cccc1Cl)CC
• InChI: InChI=1S/C19H25ClFN5O/c1-3-25(4-2)19(27)18-13-26(23-22-18)14-7-6-10-24(11-14)12-15-16(20)8-5-9-17(15)21/h5,8-9,13-14H,3-4,6-7,10-12H2,1-2H3
• InChIKey: SAMCFSGRQYTMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(2-chloro-6-fluorobenzyl)-3-piperidinyl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1173282
• LogD (pH = 7.4): 3.288388
• Log P: 3.3731174
• Molar Refractivity: 116.1795 cm^3
• Polarizability: 39.42255 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.96
• LOG S: -3.36
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4