5,6-dimethyl-3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 839870
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-15-13-20(21(26)23-16(15)2)22(27)24-11-8-19(9-12-24)25-10-7-17-5-3-4-6-18(17)14-25/h3-6,13,19H,7-12,14H2,1-2H3,(H,23,26)
• InChIKey: UZBBZYMJRHEUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.006646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7038664
• LogD (pH = 7.4): -0.09629125
• Log P: 1.4811163
• Molar Refractivity: 109.2096 cm^3
• Polarizability: 40.987118 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: 2.05
• LOG S: -3.62
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2