(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-ol

• ChemBase ID: 329176
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C/C(=C/c1occc1)/C
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23NO4/c1-14(9-16-3-2-8-23-16)11-21-7-6-17(18(22)12-21)15-4-5-19-20(10-15)25-13-24-19/h2-5,8-10,17-18,22H,6-7,11-13H2,1H3/b14-9+/t17-,18+/m0/s1
• InChIKey: ACOAWZCJUFRWFC-OBNAIBOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23328668
• LogD (pH = 7.4): 2.0001287
• Log P: 2.7256389
• Molar Refractivity: 95.4292 cm^3
• Polarizability: 36.997093 Å^3
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -3.53
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 4