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

• ChemBase ID: 653941
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(c(CN2C[C@H]([C@H](N3CCCCCC3)CC2)O)ccc1)c1cnccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C21H30N4O/c26-21-17-23(14-9-20(21)24-11-3-1-2-4-12-24)16-19-8-6-13-25(19)18-7-5-10-22-15-18/h5-8,10,13,15,20-21,26H,1-4,9,11-12,14,16-17H2/t20-,21-/m1/s1
• InChIKey: JDSXIMIGDRPHME-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2348032
• LogD (pH = 7.4): -0.68792063
• Log P: 2.2099361
• Molar Refractivity: 115.3649 cm^3
• Polarizability: 41.74919 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -1.44
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4