methyl (2S)-1-{2-[4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase ID: 631524
• Molecular Formular: C25H33N3O3S
• Molecular Mass: 455.61282
• Monoisotopic Mass: 455.22426293
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCCc3sccc3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCCc1cccs1
• InChI: InChI=1S/C25H33N3O3S/c1-31-25(30)23-5-2-14-28(23)24(29)18-19-6-8-21(9-7-19)27-15-11-20(12-16-27)26-13-10-22-4-3-17-32-22/h3-4,6-9,17,20,23,26H,2,5,10-16,18H2,1H3/t23-/m0/s1
• InChIKey: XLBCUYURAJYIJZ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{2-[4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{2-[4-(4-{[2-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[4-(4-{[2-(2-thienyl)ethyl]amino}-1-piperidinyl)phenyl]acetyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06117879
• LogD (pH = 7.4): 0.6150932
• Log P: 3.1708524
• Molar Refractivity: 128.0741 cm^3
• Polarizability: 49.300636 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.2
• LOG S: -5.79
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8