3-chloro-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 609037
• Molecular Formular: C20H22ClN3O2
• Molecular Mass: 371.86058
• Monoisotopic Mass: 371.14005464
• SMILES: c1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22ClN3O2/c21-18-11-16(12-22-19(18)25)20(26)23-9-6-17(7-10-23)24-8-5-14-3-1-2-4-15(14)13-24/h1-4,11-12,17H,5-10,13H2,(H,22,25)
• InChIKey: UQNHWHWRUNITBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 3-chloro-5-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.428801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6354643
• LogD (pH = 7.4): -0.028450632
• Log P: 1.0983745
• Molar Refractivity: 103.8247 cm^3
• Polarizability: 39.150074 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.06
• LOG S: -2.82
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2