3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 356407
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c25-20-18(12-15-6-1-2-9-19(15)23-20)21(26)24-11-5-8-17(13-24)27-14-16-7-3-4-10-22-16/h3-4,7,10,12,17H,1-2,5-6,8-9,11,13-14H2,(H,23,25)
• InChIKey: PORAYMXXVPBLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.192034
• LogD (pH = 7.4): 1.1999667
• Log P: 1.2001753
• Molar Refractivity: 103.3473 cm^3
• Polarizability: 39.3386 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.81
• LOG S: -1.27
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4