N-[3-(4-methoxyphenyl)propyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 445083
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)C[C@H](NCC1)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCN[C@@H](C1)C
• InChI: InChI=1S/C21H28N4O2/c1-16-15-25(13-12-22-16)20-10-7-18(14-24-20)21(26)23-11-3-4-17-5-8-19(27-2)9-6-17/h5-10,14,16,22H,3-4,11-13,15H2,1-2H3,(H,23,26)/t16-/m1/s1
• InChIKey: PEBAVPRKVWZJKA-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methoxyphenyl)propyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-methoxyphenyl)propyl]-6-[(3R)-3-methylpiperazin-1-yl]pyridine-3-carboxamide
• Synonyms: N-[3-(4-methoxyphenyl)propyl]-6-[(3R)-3-methylpiperazin-1-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.610704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28234005
• LogD (pH = 7.4): 1.2505443
• Log P: 2.7130694
• Molar Refractivity: 108.2243 cm^3
• Polarizability: 41.042027 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.29
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7