[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 736643
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: N1(C(=O)c2cnc(n3cnnc3)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H26N6O2/c26-12-17-11-24(10-16(17)9-23-6-2-1-3-7-23)19(27)15-4-5-18(20-8-15)25-13-21-22-14-25/h4-5,8,13-14,16-17,26H,1-3,6-7,9-12H2/t16-,17-/m1/s1
• InChIKey: BCSCZULTWWIBGK-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-4-(piperidin-1-ylmethyl)-1-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.9693797
• LogD (pH = 7.4): -2.5387468
• Log P: -0.64465183
• Molar Refractivity: 115.2638 cm^3
• Polarizability: 38.774548 Å^3
• Polar Surface Area: 87.38 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: -1.4
• LOG S: -2.02
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5