(3S,4S)-4-methoxy-1-{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrrolidin-3-ol

• ChemBase ID: 488503
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(n(c(nn1)CC1CCNCC1)c1ccccc1)CN1C[C@@H]([C@H](C1)OC)O
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1O)Cc1nnc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C20H29N5O2/c1-27-18-13-24(12-17(18)26)14-20-23-22-19(11-15-7-9-21-10-8-15)25(20)16-5-3-2-4-6-16/h2-6,15,17-18,21,26H,7-14H2,1H3/t17-,18-/m0/s1
• InChIKey: QUDZTJGLYGRIQE-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-methoxy-1-{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-methoxy-1-{[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-methoxy-1-{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791491
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7492664
• LogD (pH = 7.4): -2.3976226
• Log P: 0.41669765
• Molar Refractivity: 116.2469 cm^3
• Polarizability: 41.45857 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.63
• LOG S: -1.44
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6