N-(2,4-dimethoxyphenyl)-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 654205
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: n1c2c(ccc1CN1CCC(CCC(=O)Nc3c(cc(cc3)OC)OC)CC1)cccc2
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H31N3O3/c1-31-22-10-11-24(25(17-22)32-2)28-26(30)12-7-19-13-15-29(16-14-19)18-21-9-8-20-5-3-4-6-23(20)27-21/h3-6,8-11,17,19H,7,12-16,18H2,1-2H3,(H,28,30)
• InChIKey: DNRLAFJJOWAGKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-[1-(quinolin-2-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-[1-(2-quinolinylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2930433
• LogD (pH = 7.4): 3.0663033
• Log P: 3.9790094
• Molar Refractivity: 126.7615 cm^3
• Polarizability: 50.16074 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: 3.55
• LOG S: -4.72
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6