N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide

• ChemBase ID: 789162
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1)c1nccnc1
• Canonical SMILES: O=C(c1cnccn1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H32N4O2/c30-25(24-16-26-9-10-27-24)29(18-23-6-3-13-31-23)17-19-7-11-28(12-8-19)22-14-20-4-1-2-5-21(20)15-22/h1-2,4-5,9-10,16,19,22-23H,3,6-8,11-15,17-18H2
• InChIKey: PMNQZFITSHMJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1506463
• LogD (pH = 7.4): 0.11543933
• Log P: 2.2405295
• Molar Refractivity: 121.1152 cm^3
• Polarizability: 46.628345 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.82
• LOG S: -3.15
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6