N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 357461
• Molecular Formular: C24H36N6O
• Molecular Mass: 424.58224
• Monoisotopic Mass: 424.2950598
• SMILES: n1cnn(c1)CCCC(=O)N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)CCCn1cncn1
• InChI: InChI=1S/C24H36N6O/c31-24(11-6-14-30-20-26-19-27-30)29(16-21-7-4-12-25-15-21)18-22-8-5-13-28(17-22)23-9-2-1-3-10-23/h4,7,12,15,19-20,22-23H,1-3,5-6,8-11,13-14,16-18H2
• InChIKey: CCKZMARVMQPKHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC Traditional name: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
• Synonyms: N-[(1-cyclohexyl-3-piperidinyl)methyl]-N-(3-pyridinylmethyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3330461
• LogD (pH = 7.4): -0.3739167
• Log P: 2.193688
• Molar Refractivity: 134.9303 cm^3
• Polarizability: 47.530094 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.2
• LOG S: -2.77
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 9