2-[1-(morpholine-2-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 353046
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)C1OCCNC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)C1CNCCO1
• InChI: InChI=1S/C19H27N3O2/c23-19(18-13-20-8-12-24-18)21-10-6-17(7-11-21)22-9-5-15-3-1-2-4-16(15)14-22/h1-4,17-18,20H,5-14H2
• InChIKey: UIRMUHRZQPARKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(morpholine-2-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(morpholine-2-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[1-(2-morpholinylcarbonyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.991554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.651129
• LogD (pH = 7.4): -1.3329808
• Log P: 0.71013796
• Molar Refractivity: 94.5867 cm^3
• Polarizability: 36.95395 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.44
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2