N-(oxolan-2-ylmethyl)-3-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 503759
• Molecular Formular: C23H31N3O2S
• Molecular Mass: 413.57614
• Monoisotopic Mass: 413.21369825
• SMILES: c1(ncc(s1)CN1CCC(CCC(=O)NCC2OCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C23H31N3O2S/c27-22(24-15-20-7-4-14-28-20)9-8-18-10-12-26(13-11-18)17-21-16-25-23(29-21)19-5-2-1-3-6-19/h1-3,5-6,16,18,20H,4,7-15,17H2,(H,24,27)
• InChIKey: CQBJNKZNHJWMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-3-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-3-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: 3-{1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19661121
• LogD (pH = 7.4): 1.8782501
• Log P: 3.2722483
• Molar Refractivity: 127.2264 cm^3
• Polarizability: 46.1283 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -4.55
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8