5-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-[3-(morpholin-4-yl)propyl]piperidin-2-one

• ChemBase ID: 661692
• Molecular Formular: C22H35N5O3
• Molecular Mass: 417.545
• Monoisotopic Mass: 417.27399001
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1CCOCC1)N1CCC(Cn2cncc2)CC1
• Canonical SMILES: O=C1CCC(CN1CCCN1CCOCC1)C(=O)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C22H35N5O3/c28-21-3-2-20(17-27(21)8-1-7-24-12-14-30-15-13-24)22(29)26-9-4-19(5-10-26)16-25-11-6-23-18-25/h6,11,18-20H,1-5,7-10,12-17H2
• InChIKey: TUUZSCVFVAXITG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-[3-(morpholin-4-yl)propyl]piperidin-2-one
• IUPAC Traditional name: 5-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-[3-(morpholin-4-yl)propyl]piperidin-2-one
• Synonyms: 5-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-1-[3-(4-morpholinyl)propyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.6032703
• LogD (pH = 7.4): -0.8443727
• Log P: -0.65651
• Molar Refractivity: 115.6066 cm^3
• Polarizability: 44.527367 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.1
• LOG S: 0.13
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 7