N-(oxan-4-yl)-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine

• ChemBase ID: 560494
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: N1(C(=O)c2ccc(N3CCC(NC4CCOCC4)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)N1CCC(CC1)NC1CCOCC1
• InChI: InChI=1S/C26H33N3O2/c30-26(29-14-9-20-3-1-2-4-22(20)19-29)21-5-7-25(8-6-21)28-15-10-23(11-16-28)27-24-12-17-31-18-13-24/h1-8,23-24,27H,9-19H2
• InChIKey: VHGVXGPJSAEHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-yl)-1-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(oxan-4-yl)piperidin-4-amine
• Synonyms: 1-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-N-(tetrahydro-2H-pyran-4-yl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4854716
• LogD (pH = 7.4): -0.08708028
• Log P: 2.748588
• Molar Refractivity: 125.9125 cm^3
• Polarizability: 47.866405 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -5.06
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4