{3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}urea

• ChemBase ID: 564254
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: N1(C(=O)CCNC(=O)N)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: NC(=O)NCCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H21N3O5/c17-16(22)18-5-3-15(21)19-6-4-11(12(20)8-19)10-1-2-13-14(7-10)24-9-23-13/h1-2,7,11-12,20H,3-6,8-9H2,(H3,17,18,22)/t11-,12+/m0/s1
• InChIKey: PELKAJNYFVVTFS-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}urea
• IUPAC Traditional name: 3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropylurea
• Synonyms: N-{3-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354192
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8872795
• LogD (pH = 7.4): -0.8872795
• Log P: -0.88727945
• Molar Refractivity: 84.2759 cm^3
• Polarizability: 32.913242 Å^3
• Polar Surface Area: 114.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.38
• LOG S: -2.63
• Polar Surface Area: 114.12 Å^2
• Rotatable Bonds: 4