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

• ChemBase ID: 850090
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: N(C(=O)C1CC1)(Cc1cnccc1)Cc1cc(c(cc1)OC)OCCCN(C)C
• Canonical SMILES: COc1ccc(cc1OCCCN(C)C)CN(C(=O)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C23H31N3O3/c1-25(2)12-5-13-29-22-14-18(7-10-21(22)28-3)16-26(23(27)20-8-9-20)17-19-6-4-11-24-15-19/h4,6-7,10-11,14-15,20H,5,8-9,12-13,16-17H2,1-3H3
• InChIKey: YBZBBJBOXIERHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1904646
• LogD (pH = 7.4): 0.33741418
• Log P: 2.1913955
• Molar Refractivity: 114.5377 cm^3
• Polarizability: 44.474792 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: 1.49
• LOG S: -1.95
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 9