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

• ChemBase ID: 507570
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: N1(C(=O)CCCn2ncnc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C22H31N5O3/c1-30-20-7-2-5-19(13-20)14-24-21(28)10-9-18-6-3-11-26(15-18)22(29)8-4-12-27-17-23-16-25-27/h2,5,7,13,16-18H,3-4,6,8-12,14-15H2,1H3,(H,24,28)
• InChIKey: RRWDBPCYEUWLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.550017
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1261773
• LogD (pH = 7.4): 1.1264198
• Log P: 1.1264229
• Molar Refractivity: 126.5658 cm^3
• Polarizability: 44.010033 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.05
• LOG S: -3.75
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9