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

• ChemBase ID: 545995
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: n1(c2nccs2)c(CN2C[C@H]([C@H](N3CCCCCC3)CC2)O)ccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C19H28N4OS/c24-18-15-21(12-7-17(18)22-9-3-1-2-4-10-22)14-16-6-5-11-23(16)19-20-8-13-25-19/h5-6,8,11,13,17-18,24H,1-4,7,9-10,12,14-15H2/t17-,18-/m1/s1
• InChIKey: YOUHLTGIYXZYMY-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2244835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3041238
• LogD (pH = 7.4): -0.10208743
• Log P: 2.7706513
• Molar Refractivity: 112.2035 cm^3
• Polarizability: 39.72563 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: 2.88
• LOG S: -1.98
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4