5-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 777743
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O/c21-19-6-5-16(13-22-19)20(25)23-11-8-18(9-12-23)24-10-7-15-3-1-2-4-17(15)14-24/h1-6,13,18H,7-12,14H2,(H2,21,22)
• InChIKey: XASUISOCYGVKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7160552
• LogD (pH = 7.4): 0.07728515
• Log P: 1.6102651
• Molar Refractivity: 101.1601 cm^3
• Polarizability: 37.717987 Å^3
• Polar Surface Area: 62.46 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: 2.03
• LOG S: -3.39
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 2