(3R,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 703125
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C[C@@H]([C@H](CC1)CO)O)C1CCN(c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H30N2O2/c23-14-17-6-9-22(13-20(17)24)18-7-10-21(11-8-18)19-5-4-15-2-1-3-16(15)12-19/h4-5,12,17-18,20,23-24H,1-3,6-11,13-14H2/t17-,20+/m1/s1
• InChIKey: IDHGYZZLWZRGON-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1'-(2,3-dihydro-1H-inden-5-yl)-4-(hydroxymethyl)-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4439545
• LogD (pH = 7.4): 0.07222695
• Log P: 1.8610948
• Molar Refractivity: 98.6239 cm^3
• Polarizability: 37.672848 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -2.49
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3