1-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 461894
• Molecular Formular: C25H34N4OS
• Molecular Mass: 438.62866
• Monoisotopic Mass: 438.24533273
• SMILES: n1c(csc1CN1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C25H34N4OS/c30-25(29-12-4-5-13-29)21-8-16-28(17-9-21)22-10-14-27(15-11-22)18-24-26-23(19-31-24)20-6-2-1-3-7-20/h1-3,6-7,19,21-22H,4-5,8-18H2
• InChIKey: INOXNTNJCCXPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2010549
• LogD (pH = 7.4): 0.56782424
• Log P: 2.8258014
• Molar Refractivity: 126.8899 cm^3
• Polarizability: 50.605595 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -2.94
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5