(3R,4R)-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 575525
• Molecular Formular: C24H30N6O
• Molecular Mass: 418.5346
• Monoisotopic Mass: 418.24810961
• SMILES: n1(c(CN2C[C@H]([C@H](N3CCN(c4ncccc4)CC3)CC2)O)ccc1)c1ncccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C24H30N6O/c31-22-19-27(18-20-6-5-12-30(20)24-8-2-4-11-26-24)13-9-21(22)28-14-16-29(17-15-28)23-7-1-3-10-25-23/h1-8,10-12,21-22,31H,9,13-19H2/t21-,22-/m1/s1
• InChIKey: WFTPXFLHKSNTPC-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22316
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0886345
• LogD (pH = 7.4): 1.463619
• Log P: 2.6244838
• Molar Refractivity: 133.6406 cm^3
• Polarizability: 47.207436 Å^3
• Polar Surface Area: 60.66 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: 1.7
• LOG S: -3.46
• Polar Surface Area: 60.66 Å^2
• Rotatable Bonds: 5