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

• ChemBase ID: 631922
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: N1(C(=O)CNC(=O)N)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: NC(=O)NCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H19N3O5/c16-15(21)17-6-14(20)18-4-3-10(11(19)7-18)9-1-2-12-13(5-9)23-8-22-12/h1-2,5,10-11,19H,3-4,6-8H2,(H3,16,17,21)/t10-,11+/m0/s1
• InChIKey: QRTAHASSBSKXJY-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177914
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1242921
• LogD (pH = 7.4): -1.1242923
• Log P: -1.1242921
• Molar Refractivity: 79.5765 cm^3
• Polarizability: 31.087557 Å^3
• Polar Surface Area: 114.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.46
• LOG S: -2.46
• Polar Surface Area: 114.12 Å^2
• Rotatable Bonds: 3