N-[(3-methoxyphenyl)methyl]-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 588423
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: N1(C(=O)CCc2nccnc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C23H30N4O3/c1-30-21-6-2-4-19(14-21)15-26-22(28)9-7-18-5-3-13-27(17-18)23(29)10-8-20-16-24-11-12-25-20/h2,4,6,11-12,14,16,18H,3,5,7-10,13,15,17H2,1H3,(H,26,28)
• InChIKey: OWNRROXGNQUHAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.481802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90230846
• LogD (pH = 7.4): 0.9023132
• Log P: 0.90231323
• Molar Refractivity: 114.1203 cm^3
• Polarizability: 44.43493 Å^3
• Polar Surface Area: 84.42 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: 0.32
• LOG S: -3.89
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 8