1-{3-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase ID: 361735
• Molecular Formular: C33H35N5O3
• Molecular Mass: 549.6627
• Monoisotopic Mass: 549.27399001
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(Oc3cc(CN(Cc4c5c(nccc5)ccc4)C)ccc3)CC2)ccc1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C33H35N5O3/c1-36(23-26-8-4-12-31-30(26)11-5-15-34-31)22-24-6-2-10-29(20-24)41-28-13-17-37(18-14-28)32(39)25-7-3-9-27(21-25)38-19-16-35-33(38)40/h2-12,15,20-21,28H,13-14,16-19,22-23H2,1H3,(H,35,40)
• InChIKey: PFBRQFJSCNUWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{3-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• Synonyms: 1-(3-{[4-(3-{[methyl(5-quinolinylmethyl)amino]methyl}phenoxy)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41731334
• LogD (pH = 7.4): 2.0550194
• Log P: 3.567356
• Molar Refractivity: 159.5739 cm^3
• Polarizability: 62.30202 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -6.62
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 8