N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine

• ChemBase ID: 585037
• Molecular Formular: C27H32N4O2S
• Molecular Mass: 476.63358
• Monoisotopic Mass: 476.22459728
• SMILES: n1c(scc1CNC1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1csc(n1)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C27H32N4O2S/c32-27(31-14-16-33-17-15-31)22-6-8-25(9-7-22)30-12-10-23(11-13-30)28-19-24-20-34-26(29-24)18-21-4-2-1-3-5-21/h1-9,20,23,28H,10-19H2
• InChIKey: NADRABZBROLAMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[4-(4-morpholinylcarbonyl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6552985
• LogD (pH = 7.4): 2.3867002
• Log P: 3.2266822
• Molar Refractivity: 137.0507 cm^3
• Polarizability: 52.193886 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -5.54
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7