3-(pyridin-4-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]propanamide

• ChemBase ID: 432722
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: N1(c2c(CCC1)cccc2)CCCNC(=O)CCc1ccncc1
• Canonical SMILES: O=C(CCc1ccncc1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H25N3O/c24-20(9-8-17-10-13-21-14-11-17)22-12-4-16-23-15-3-6-18-5-1-2-7-19(18)23/h1-2,5,7,10-11,13-14H,3-4,6,8-9,12,15-16H2,(H,22,24)
• InChIKey: MQTXMTGGVRUKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]propanamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.864412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3009307
• LogD (pH = 7.4): 2.7018661
• Log P: 2.7088053
• Molar Refractivity: 97.8222 cm^3
• Polarizability: 37.14664 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.39
• LOG S: -2.3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7