1-[3-(morpholin-4-yl)propyl]-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-2-one

• ChemBase ID: 512634
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCCN2CCOCC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C1CCC(CN1CCCN1CCOCC1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O3/c26-21-7-6-20(17-24(21)10-3-9-23-12-14-28-15-13-23)22(27)25-11-8-18-4-1-2-5-19(18)16-25/h1-2,4-5,20H,3,6-17H2
• InChIKey: NVPWHECXEFRFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(morpholin-4-yl)propyl]-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-2-one
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[3-(morpholin-4-yl)propyl]piperidin-2-one
• Synonyms: 5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-[3-(4-morpholinyl)propyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6819692
• LogD (pH = 7.4): 0.61272293
• Log P: 0.73216236
• Molar Refractivity: 109.3383 cm^3
• Polarizability: 42.240032 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -0.33
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5