N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrazine-2-carboxamide

• ChemBase ID: 322735
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)(c1nccnc1)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cnccn1)C
• InChI: InChI=1S/C21H28N4O2/c1-24(21(26)20-15-22-10-11-23-20)16-18-8-13-25(14-9-18)12-7-17-3-5-19(27-2)6-4-17/h3-6,10-11,15,18H,7-9,12-14,16H2,1-2H3
• InChIKey: ODGYDGQVHDQRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrazine-2-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrazine-2-carboxamide
• Synonyms: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-pyrazinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 1.24
• LOG S: -2.07
• Polar Surface Area: 58.56 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6692761
• LogD (pH = 7.4): -0.1091801
• Log P: 1.5646137
• Molar Refractivity: 106.3439 cm^3
• Polarizability: 40.781235 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7