[(2R)-1-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 559490
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: n1n(cc(n1)CN1[C@@H](CO)CCC1)C1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: OC[C@H]1CCCN1Cc1nnn(c1)C1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H28N6O/c1-15-11-18(4-7-20-15)23-9-5-17(6-10-23)25-13-16(21-22-25)12-24-8-2-3-19(24)14-26/h4,7,11,13,17,19,26H,2-3,5-6,8-10,12,14H2,1H3/t19-/m1/s1
• InChIKey: MPCMNHDUDDTWDL-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2R)-1-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)pyrrolidin-2-yl]methanol
• Synonyms: [(2R)-1-({1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111922
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4288814
• LogD (pH = 7.4): -0.79029524
• Log P: 0.6501853
• Molar Refractivity: 113.2266 cm^3
• Polarizability: 38.72275 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -1.67
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5