(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 579028
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc2c(OCCO2)cc1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H26N2O3/c21-16-13-19(12-15(16)20-6-2-1-3-7-20)11-14-4-5-17-18(10-14)23-9-8-22-17/h4-5,10,15-16,21H,1-3,6-9,11-13H2/t15-,16-/m0/s1
• InChIKey: JLBCWVCGILJLKC-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidin-1-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7741125
• LogD (pH = 7.4): -0.24903484
• Log P: 1.554693
• Molar Refractivity: 89.3829 cm^3
• Polarizability: 35.26213 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -1.51
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 3