N-[(3-methoxyphenyl)methyl]-3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 747236
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: N1(C(=O)CCn2ncnc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C21H29N5O3/c1-29-19-6-2-4-18(12-19)13-23-20(27)8-7-17-5-3-10-25(14-17)21(28)9-11-26-16-22-15-24-26/h2,4,6,12,15-17H,3,5,7-11,13-14H2,1H3,(H,23,27)
• InChIKey: PUIBCCCRQPRMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-{1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-methoxybenzyl)-3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.50779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83751845
• LogD (pH = 7.4): 0.83775854
• Log P: 0.83776164
• Molar Refractivity: 121.8108 cm^3
• Polarizability: 42.173286 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.94
• LOG S: -3.35
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8