(3R,4R)-4-(azepan-1-yl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-ol

• ChemBase ID: 670170
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: n1c(csc1CN1C[C@H]([C@H](N2CCCCCC2)CC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H29N3OS/c25-20-14-23(13-10-19(20)24-11-6-1-2-7-12-24)15-21-22-18(16-26-21)17-8-4-3-5-9-17/h3-5,8-9,16,19-20,25H,1-2,6-7,10-15H2/t19-,20-/m1/s1
• InChIKey: ZDHUSVBZAHCRPV-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4839992
• LogD (pH = 7.4): 0.59771264
• Log P: 3.3111238
• Molar Refractivity: 107.1915 cm^3
• Polarizability: 43.386166 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -3.06
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4