N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 657560
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1(c2cc(C(=O)NC3CN(CC4CCCCC4)CCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(18-8-4-10-20(12-18)26-15-22-23-16-26)24-19-9-5-11-25(14-19)13-17-6-2-1-3-7-17/h4,8,10,12,15-17,19H,1-3,5-7,9,11,13-14H2,(H,24,27)
• InChIKey: VGGGQOGHLNRMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83697367
• LogD (pH = 7.4): 0.6576488
• Log P: 2.4487674
• Molar Refractivity: 119.173 cm^3
• Polarizability: 41.53469 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: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -4.72
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5