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

• ChemBase ID: 489160
• Molecular Formular: C20H35N5O
• Molecular Mass: 361.5248
• Monoisotopic Mass: 361.28416077
• SMILES: n1nc(cn1CC1CN(C(=O)NC2CCCCCC2)CCC1)CC(C)C
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCCN(C1)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C20H35N5O/c1-16(2)12-19-15-25(23-22-19)14-17-8-7-11-24(13-17)20(26)21-18-9-5-3-4-6-10-18/h15-18H,3-14H2,1-2H3,(H,21,26)
• InChIKey: HMKYTSYAZGOPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC Traditional name: N-cycloheptyl-3-{[4-(2-methylpropyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• Synonyms: N-cycloheptyl-3-[(4-isobutyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.125729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4735453
• LogD (pH = 7.4): 3.4735515
• Log P: 3.4735515
• Molar Refractivity: 115.3165 cm^3
• Polarizability: 40.21903 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -5.13
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5