3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 530434
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCC(CC1)OCc1cnccc1)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H23N3O3/c25-20-18-6-2-1-5-16(18)12-19(23-20)21(26)24-10-7-17(8-11-24)27-14-15-4-3-9-22-13-15/h1-6,9,13,17,19H,7-8,10-12,14H2,(H,23,25)
• InChIKey: FIZSRKSJTWYUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-3,4-dihydro-1(2H)-isoquinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8256374
• LogD (pH = 7.4): 0.8849612
• Log P: 0.8857866
• Molar Refractivity: 101.7194 cm^3
• Polarizability: 38.873585 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: 0.76
• LOG S: -1.21
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4