{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(2-phenylethyl)piperidin-4-yl}methanol

• ChemBase ID: 316632
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)CCc1ccccc1
• InChI: InChI=1S/C22H29NO2/c24-16-22(9-8-17-4-2-1-3-5-17)10-12-23(13-11-22)21(25)20-15-18-6-7-19(20)14-18/h1-7,18-20,24H,8-16H2/t18-,19+,20+/m1/s1
• InChIKey: UVWKSFWAGXFZJU-AABGKKOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(2-phenylethyl)piperidin-4-yl}methanol
• Synonyms: [1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0139883
• LogD (pH = 7.4): 3.0139904
• Log P: 3.0139904
• Molar Refractivity: 101.5095 cm^3
• Polarizability: 39.123848 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.28
• LOG S: -4.2
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5