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

• ChemBase ID: 542408
• Molecular Formular: C21H32N2O
• Molecular Mass: 328.49158
• Monoisotopic Mass: 328.25146365
• SMILES: [C@@H]1([C@@H](CN(C/C(=C/c2ccccc2)/C)CC1)O)N1CCCCCC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C21H32N2O/c1-18(15-19-9-5-4-6-10-19)16-22-14-11-20(21(24)17-22)23-12-7-2-3-8-13-23/h4-6,9-10,15,20-21,24H,2-3,7-8,11-14,16-17H2,1H3/b18-15+/t20-,21-/m1/s1
• InChIKey: ZIUUAFZFRZCZBG-MVGYQYFGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2111092
• LogD (pH = 7.4): 0.494296
• Log P: 3.3993657
• Molar Refractivity: 102.4925 cm^3
• Polarizability: 40.049973 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: 4.36
• LOG S: -2.59
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4