N-[(3-methoxyphenyl)methyl]-3-{1-[3-(1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 678079
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: N1(C(=O)CCn2nccc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C22H30N4O3/c1-29-20-7-2-5-19(15-20)16-23-21(27)9-8-18-6-3-12-25(17-18)22(28)10-14-26-13-4-11-24-26/h2,4-5,7,11,13,15,18H,3,6,8-10,12,14,16-17H2,1H3,(H,23,27)
• InChIKey: OFZOEFDGDYUPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.50779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5241462
• LogD (pH = 7.4): 1.5242796
• Log P: 1.5242813
• Molar Refractivity: 122.6367 cm^3
• Polarizability: 43.0392 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -4.05
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8