1-benzoyl-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

• ChemBase ID: 569394
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1(c(nnc1)CNC1CCN(C(=O)c2ccccc2)CC1)C1CCCCC1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(17-7-3-1-4-8-17)25-13-11-18(12-14-25)22-15-20-24-23-16-26(20)19-9-5-2-6-10-19/h1,3-4,7-8,16,18-19,22H,2,5-6,9-15H2
• InChIKey: WMYSGXIYNANXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-benzoyl-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
• Synonyms: 1-benzoyl-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60203826
• LogD (pH = 7.4): 1.1089437
• Log P: 1.6566609
• Molar Refractivity: 108.1077 cm^3
• Polarizability: 40.773643 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: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.43
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5