N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase ID: 317626
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: n1(c(=O)cccc1C)CCC(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C22H29N3O3/c1-17-6-3-10-22(27)25(17)13-11-21(26)23-19-8-5-12-24(16-19)15-18-7-4-9-20(14-18)28-2/h3-4,6-7,9-10,14,19H,5,8,11-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: AQJLCZVSBFBNRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC Traditional name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.26
• Polar Surface Area: 63.57 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.601873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6173977
• LogD (pH = 7.4): 1.1049514
• Log P: 1.6253511
• Molar Refractivity: 112.5701 cm^3
• Polarizability: 42.46886 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7