N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

• ChemBase ID: 581708
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: C(=O)(c1ncc(nc1)C)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(cn1)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H32N4O2/c1-4-27(23(28)22-15-24-18(2)14-25-22)17-20-8-6-11-26(16-20)12-10-19-7-5-9-21(13-19)29-3/h5,7,9,13-15,20H,4,6,8,10-12,16-17H2,1-3H3
• InChIKey: YALTVQUNKQUKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-5-methyl-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0043774
• LogD (pH = 7.4): 0.66449594
• Log P: 2.0943484
• Molar Refractivity: 115.5852 cm^3
• Polarizability: 44.388874 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -3.33
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6