5-methoxy-1-methyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide

• ChemBase ID: 864255
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C20H23N5O2/c1-24-17-4-3-16(27-2)11-14(17)12-18(24)20(26)23-15-5-9-25(10-6-15)19-13-21-7-8-22-19/h3-4,7-8,11-13,15H,5-6,9-10H2,1-2H3,(H,23,26)
• InChIKey: KETUXDLWSFLVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-methoxy-1-methyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]indole-2-carboxamide
• Synonyms: 5-methoxy-1-methyl-N-[1-(2-pyrazinyl)-4-piperidinyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.074974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2092557
• LogD (pH = 7.4): 1.2093676
• Log P: 1.2093691
• Molar Refractivity: 104.3063 cm^3
• Polarizability: 40.065975 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.95
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4