(3R,4R)-1-(1-benzoxepine-4-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 524885
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C20H25NO4/c1-15-14-21(10-8-20(15,23)9-12-24-2)19(22)17-7-11-25-18-6-4-3-5-16(18)13-17/h3-7,11,13,15,23H,8-10,12,14H2,1-2H3/t15-,20-/m1/s1
• InChIKey: BLYSYFWYMKDYLT-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(1-benzoxepine-4-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-(1-benzoxepine-4-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-(1-benzoxepin-4-ylcarbonyl)-4-(2-methoxyethyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2869555
• LogD (pH = 7.4): 1.2869571
• Log P: 1.2869573
• Molar Refractivity: 97.7965 cm^3
• Polarizability: 37.436836 Å^3
• Polar Surface Area: 59.0 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: 1.24
• LOG S: -2.76
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4