(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(5-propylfuran-2-yl)methyl]piperidin-3-ol

• ChemBase ID: 411784
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25NO4/c1-2-3-15-5-6-16(25-15)11-21-9-8-17(18(22)12-21)14-4-7-19-20(10-14)24-13-23-19/h4-7,10,17-18,22H,2-3,8-9,11-13H2,1H3/t17-,18+/m0/s1
• InChIKey: IROQPQXHYWOFMO-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(5-propylfuran-2-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(5-propylfuran-2-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(5-propyl-2-furyl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3876822
• LogD (pH = 7.4): 2.1617498
• Log P: 3.0390143
• Molar Refractivity: 95.1033 cm^3
• Polarizability: 37.085857 Å^3
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.18
• LOG S: -3.41
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 5