N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 755789
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: c1(c2nccnc2ccc1)CN1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)Cc1cccc2c1nccn2)CCc1ccccn1
• InChI: InChI=1S/C25H31N5O/c1-29(17-12-22-8-2-3-13-26-22)24(31)11-10-20-6-5-16-30(18-20)19-21-7-4-9-23-25(21)28-15-14-27-23/h2-4,7-9,13-15,20H,5-6,10-12,16-19H2,1H3
• InChIKey: PCRNTDYZUZIJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(5-quinoxalinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7465139
• LogD (pH = 7.4): 0.8975581
• Log P: 2.4904046
• Molar Refractivity: 121.7226 cm^3
• Polarizability: 48.885532 Å^3
• Polar Surface Area: 62.22 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -3.66
• Polar Surface Area: 62.22 Å^2