(3R,4R)-4-(azepan-1-yl)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-ol

• ChemBase ID: 740276
• Molecular Formular: C20H29ClN2O
• Molecular Mass: 348.91006
• Monoisotopic Mass: 348.19684124
• SMILES: [C@@H]1([C@@H](CN(C/C(=C/c2ccccc2)/Cl)CC1)O)N1CCCCCC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C20H29ClN2O/c21-18(14-17-8-4-3-5-9-17)15-22-13-10-19(20(24)16-22)23-11-6-1-2-7-12-23/h3-5,8-9,14,19-20,24H,1-2,6-7,10-13,15-16H2/b18-14-/t19-,20-/m1/s1
• InChIKey: QZVGEXDMCLKHOY-LIVSTFBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24815714
• LogD (pH = 7.4): 0.55390835
• Log P: 3.3927677
• Molar Refractivity: 102.9267 cm^3
• Polarizability: 39.98928 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: 4.38
• LOG S: -2.88
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4