[(3R,4R)-1-(3-fluorobenzoyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 828654
• Molecular Formular: C19H27FN2O3
• Molecular Mass: 350.4276832
• Monoisotopic Mass: 350.20057095
• SMILES: N1(C(=O)c2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C19H27FN2O3/c20-18-3-1-2-15(8-18)19(25)22-10-16(17(11-22)13-24)9-21-6-4-14(12-23)5-7-21/h1-3,8,14,16-17,23-24H,4-7,9-13H2/t16-,17-/m1/s1
• InChIKey: SNUQDROSXVUEDB-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(3-fluorobenzoyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(3-fluorobenzoyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-(3-fluorobenzoyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1405115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9820175
• LogD (pH = 7.4): -1.416475
• Log P: 0.2468464
• Molar Refractivity: 95.5593 cm^3
• Polarizability: 36.2596 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.83
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5