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

• ChemBase ID: 704144
• Molecular Formular: C18H25FN6O
• Molecular Mass: 360.4291032
• Monoisotopic Mass: 360.20738767
• SMILES: c1(nnn(c1)CCN)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C18H25FN6O/c1-23(18(26)17-13-25(10-8-20)22-21-17)15-6-4-9-24(12-15)11-14-5-2-3-7-16(14)19/h2-3,5,7,13,15H,4,6,8-12,20H2,1H3
• InChIKey: LGLXYFJPTBBBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3973813
• LogD (pH = 7.4): -1.1083424
• Log P: 1.258473
• Molar Refractivity: 109.8273 cm^3
• Polarizability: 37.200523 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.57
• LOG S: -2.65
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 6