N-(oxolan-2-ylmethyl)-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}propanamide

• ChemBase ID: 512411
• Molecular Formular: C19H28N4O3S
• Molecular Mass: 392.51562
• Monoisotopic Mass: 392.18821178
• SMILES: N1(C(=O)CSc2ncccn2)CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C19H28N4O3S/c24-17(22-13-16-3-1-12-26-16)5-4-15-6-10-23(11-7-15)18(25)14-27-19-20-8-2-9-21-19/h2,8-9,15-16H,1,3-7,10-14H2,(H,22,24)
• InChIKey: AVHSFBFZLYXCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}propanamide
• Synonyms: 3-{1-[(2-pyrimidinylthio)acetyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6363535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7053363
• LogD (pH = 7.4): 0.7054
• Log P: 0.7054008
• Molar Refractivity: 105.8066 cm^3
• Polarizability: 40.928417 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -3.57
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 8