2-[3-(1H-imidazol-1-yl)propyl]-5-(3-methoxypiperidine-1-carbonyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 329704
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)N1CC(OC)CCC1)c2)CCCn1cncc1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1ccc2c(c1)CN(C2=O)CCCn1cncc1
• InChI: InChI=1S/C21H26N4O3/c1-28-18-4-2-9-25(14-18)20(26)16-5-6-19-17(12-16)13-24(21(19)27)10-3-8-23-11-7-22-15-23/h5-7,11-12,15,18H,2-4,8-10,13-14H2,1H3
• InChIKey: SIPNCYDGGQIFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-1-yl)propyl]-5-(3-methoxypiperidine-1-carbonyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-[3-(imidazol-1-yl)propyl]-5-(3-methoxypiperidine-1-carbonyl)-3H-isoindol-1-one
• Synonyms: 2-[3-(1H-imidazol-1-yl)propyl]-5-[(3-methoxypiperidin-1-yl)carbonyl]isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.838439
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17309746
• LogD (pH = 7.4): 0.6372684
• Log P: 0.70593363
• Molar Refractivity: 107.4168 cm^3
• Polarizability: 40.07004 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.0
• LOG S: -2.44
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6