(3R,4R)-4-(azepan-1-yl)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-ol

• ChemBase ID: 381296
• Molecular Formular: C20H29FN2O
• Molecular Mass: 332.4554632
• Monoisotopic Mass: 332.22639178
• SMILES: [C@@H]1([C@@H](CN(CC1)C/C=C/c1ccc(F)cc1)O)N1CCCCCC1
• Canonical SMILES: O[C@@H]1CN(C/C=C/c2ccc(cc2)F)CC[C@H]1N1CCCCCC1
• InChI: InChI=1S/C20H29FN2O/c21-18-9-7-17(8-10-18)6-5-12-22-15-11-19(20(24)16-22)23-13-3-1-2-4-14-23/h5-10,19-20,24H,1-4,11-16H2/b6-5+/t19-,20-/m1/s1
• InChIKey: GCQUGTRHEXTMEI-BGEOSOQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92388636
• LogD (pH = 7.4): 0.43652207
• Log P: 3.2987065
• Molar Refractivity: 98.4269 cm^3
• Polarizability: 37.807243 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.97
• LOG S: -2.86
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4