(3S,4S)-1-(furan-2-ylmethyl)-4-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 555826
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [C@@H]1(N2CCC(CC2)Oc2cnccc2)[C@H](CN(C1)Cc1occc1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)Oc1cccnc1)Cc1ccco1
• InChI: InChI=1S/C19H25N3O3/c23-19-14-21(12-17-4-2-10-24-17)13-18(19)22-8-5-15(6-9-22)25-16-3-1-7-20-11-16/h1-4,7,10-11,15,18-19,23H,5-6,8-9,12-14H2/t18-,19-/m0/s1
• InChIKey: PLVZLWVZKROPTA-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(furan-2-ylmethyl)-4-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(furan-2-ylmethyl)-4-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(2-furylmethyl)-4-[4-(3-pyridinyloxy)-1-piperidinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2286425
• LogD (pH = 7.4): -0.38389838
• Log P: 0.6859797
• Molar Refractivity: 94.5017 cm^3
• Polarizability: 37.19755 Å^3
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.8
• LOG S: -1.38
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 5