3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide

• ChemBase ID: 483618
• Molecular Formular: C21H27ClN4O
• Molecular Mass: 386.91828
• Monoisotopic Mass: 386.18733918
• SMILES: c1(c(nccc1)N)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C21H27ClN4O/c22-19-5-1-3-17(13-19)14-25-20(27)7-6-16-8-11-26(12-9-16)15-18-4-2-10-24-21(18)23/h1-5,10,13,16H,6-9,11-12,14-15H2,(H2,23,24)(H,25,27)
• InChIKey: HMONQRVASMKCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide
• Synonyms: 3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-N-(3-chlorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.870259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07041221
• LogD (pH = 7.4): 1.7001534
• Log P: 2.914034
• Molar Refractivity: 111.152 cm^3
• Polarizability: 42.440582 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.92
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 7