N-[4-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase ID: 465285
• Molecular Formular: C28H34N4OS
• Molecular Mass: 474.66076
• Monoisotopic Mass: 474.24533273
• SMILES: n1c(csc1CCNC1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C28H34N4OS/c33-28(22-8-4-5-9-22)30-24-10-12-25(13-11-24)32-18-15-23(16-19-32)29-17-14-27-31-26(20-34-27)21-6-2-1-3-7-21/h1-3,6-7,10-13,20,22-23,29H,4-5,8-9,14-19H2,(H,30,33)
• InChIKey: MFJOSQHGCGYHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[4-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• Synonyms: N-[4-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}-1-piperidinyl)phenyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1558917
• LogD (pH = 7.4): 3.1091814
• Log P: 5.3582125
• Molar Refractivity: 140.7188 cm^3
• Polarizability: 54.932026 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.69
• LOG S: -7.52
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8