2-ethyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 432814
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)CC)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H26N4O2/c1-2-24-15-17-7-4-3-6-16(17)14-19(24)20(26)25-12-8-18(9-13-25)27-21-22-10-5-11-23-21/h3-7,10-11,18-19H,2,8-9,12-15H2,1H3
• InChIKey: RMUBMUQWQVVNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-ethyl-3-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-ethyl-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.04709673
• LogD (pH = 7.4): 1.6888897
• Log P: 2.049175
• Molar Refractivity: 104.6989 cm^3
• Polarizability: 40.34713 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -3.79
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4