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

• ChemBase ID: 851103
• Molecular Formular: C26H37N3O3
• Molecular Mass: 439.59028
• Monoisotopic Mass: 439.28349206
• SMILES: N(C(=O)C1CCCCC1)(Cc1cnccc1)Cc1cc(c(cc1)OC)OCCCN(C)C
• Canonical SMILES: COc1ccc(cc1OCCCN(C)C)CN(C(=O)C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C26H37N3O3/c1-28(2)15-8-16-32-25-17-21(12-13-24(25)31-3)19-29(20-22-9-7-14-27-18-22)26(30)23-10-5-4-6-11-23/h7,9,12-14,17-18,23H,4-6,8,10-11,15-16,19-20H2,1-3H3
• InChIKey: VAPQKQJYXJALLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.143241
• LogD (pH = 7.4): 1.6711202
• Log P: 3.5251017
• Molar Refractivity: 128.3407 cm^3
• Polarizability: 50.00284 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: 3.17
• LOG S: -2.91
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 9