N-(3,5-dimethoxyphenyl)-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 841260
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: N1(Cc2c3c(cncc3)ccc2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2cccc3c2ccnc3)cc(c1)OC
• InChI: InChI=1S/C26H31N3O3/c1-31-23-13-22(14-24(15-23)32-2)28-26(30)9-8-19-5-4-12-29(17-19)18-21-7-3-6-20-16-27-11-10-25(20)21/h3,6-7,10-11,13-16,19H,4-5,8-9,12,17-18H2,1-2H3,(H,28,30)
• InChIKey: MCAKUYFHWAWURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-[1-(5-isoquinolinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.43611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22281227
• LogD (pH = 7.4): 1.6727055
• Log P: 3.5896409
• Molar Refractivity: 127.5787 cm^3
• Polarizability: 50.154118 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -4.79
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6