3-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 793448
• Molecular Formular: C19H27ClN6O
• Molecular Mass: 390.91028
• Monoisotopic Mass: 390.19348719
• SMILES: c1(nnn(c1)CC1CN(C(=O)NCc2ccc(Cl)cc2)CCC1)C(N)(C)C
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C19H27ClN6O/c1-19(2,21)17-13-26(24-23-17)12-15-4-3-9-25(11-15)18(27)22-10-14-5-7-16(20)8-6-14/h5-8,13,15H,3-4,9-12,21H2,1-2H3,(H,22,27)
• InChIKey: ZXBGOAIIRSFKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-{[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]methyl}-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide
• Synonyms: 3-{[4-(1-amino-1-methylethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(4-chlorobenzyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.038228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6161956
• LogD (pH = 7.4): 0.86222017
• Log P: 2.2035067
• Molar Refractivity: 117.9091 cm^3
• Polarizability: 41.126663 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.42
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5