3-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 827327
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCOCC3)CCC2)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C22H29N3O4/c1-28-18-5-6-19-17(13-18)14-20(23-19)22(27)25-8-2-3-16(15-25)4-7-21(26)24-9-11-29-12-10-24/h5-6,13-14,16,23H,2-4,7-12,15H2,1H3
• InChIKey: FENFAXOOMGAXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• Synonyms: 5-methoxy-2-({3-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.657116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3384733
• LogD (pH = 7.4): 1.3384715
• Log P: 1.3384737
• Molar Refractivity: 110.5281 cm^3
• Polarizability: 43.43056 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -3.86
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4