2-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 737767
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(Nc2cc(c(cc2)OC)OC)CCC1)C
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H29N3O3/c1-14-11-22-18(15(2)21(14)25)13-24-9-5-6-17(12-24)23-16-7-8-19(26-3)20(10-16)27-4/h7-8,10-11,17,23H,5-6,9,12-13H2,1-4H3,(H,22,25)
• InChIKey: UGTVRMBAGAEDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-({3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}methyl)-3,5-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8379
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.19704454
• LogD (pH = 7.4): 1.8948644
• Log P: 2.353483
• Molar Refractivity: 109.8406 cm^3
• Polarizability: 41.239227 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -2.61
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 6