N-[(3-methoxyphenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 347244
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C23H29N3O3/c1-17-8-10-20(15-24-17)23(28)26-12-4-6-18(16-26)9-11-22(27)25-14-19-5-3-7-21(13-19)29-2/h3,5,7-8,10,13,15,18H,4,6,9,11-12,14,16H2,1-2H3,(H,25,27)
• InChIKey: PNCGJFUUOYARDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-{1-[(6-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.218627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.923997
• LogD (pH = 7.4): 1.9523314
• Log P: 1.9527059
• Molar Refractivity: 112.6401 cm^3
• Polarizability: 43.191917 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -4.88
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6