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

• ChemBase ID: 548304
• Molecular Formular: C28H32N4O3S
• Molecular Mass: 504.64368
• Monoisotopic Mass: 504.2195119
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(Oc3cc(CN(Cc4cscc4)C)ccc3)CC2)ccc1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C28H32N4O3S/c1-30(19-22-10-15-36-20-22)18-21-4-2-7-26(16-21)35-25-8-12-31(13-9-25)27(33)23-5-3-6-24(17-23)32-14-11-29-28(32)34/h2-7,10,15-17,20,25H,8-9,11-14,18-19H2,1H3,(H,29,34)
• InChIKey: KYBOQGSCJOYPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6147448
• LogD (pH = 7.4): 2.3875086
• Log P: 3.1901433
• Molar Refractivity: 142.7584 cm^3
• Polarizability: 54.328182 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -6.06
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 8