3,5-dimethoxy-N-({1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 654376
• Molecular Formular: C22H28N4O4
• Molecular Mass: 412.48212
• Monoisotopic Mass: 412.2110554
• SMILES: N1(C(=O)CCc2nccnc2)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C22H28N4O4/c1-29-19-10-17(11-20(12-19)30-2)22(28)25-13-16-4-3-9-26(15-16)21(27)6-5-18-14-23-7-8-24-18/h7-8,10-12,14,16H,3-6,9,13,15H2,1-2H3,(H,25,28)
• InChIKey: YWCRDCFQDAJPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-({1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-({1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 3,5-dimethoxy-N-({1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219591
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.20555231
• LogD (pH = 7.4): 0.20555706
• Log P: 0.20555718
• Molar Refractivity: 111.9863 cm^3
• Polarizability: 43.080673 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.01
• LOG S: -4.12
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 6