N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 636813
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: N(C(=O)C(C)C)(Cc1cnccc1)Cc1cc(c(cc1)OC)OCCCN(C)C
• Canonical SMILES: COc1ccc(cc1OCCCN(C)C)CN(C(=O)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C23H33N3O3/c1-18(2)23(27)26(17-20-8-6-11-24-15-20)16-19-9-10-21(28-5)22(14-19)29-13-7-12-25(3)4/h6,8-11,14-15,18H,7,12-13,16-17H2,1-5H3
• InChIKey: UTUODQNQDBPELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: N-{3-[3-(dimethylamino)propoxy]-4-methoxybenzyl}-2-methyl-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.72673875
• LogD (pH = 7.4): 0.80114007
• Log P: 2.6551216
• Molar Refractivity: 116.3399 cm^3
• Polarizability: 45.204857 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.98
• LOG S: -2.15
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 8