N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide

• ChemBase ID: 866276
• Molecular Formular: C27H38N2O3
• Molecular Mass: 438.60222
• Monoisotopic Mass: 438.28824309
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H38N2O3/c1-31-24-8-9-26(32-23-11-14-29(15-12-23)22-4-2-3-5-22)25(18-24)27(30)28-13-10-21-17-19-6-7-20(21)16-19/h6-9,18-23H,2-5,10-17H2,1H3,(H,28,30)/t19-,20+,21-/m1/s1
• InChIKey: VWJPMSNTBYRQRH-QHAWAJNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.74
• LOG S: -6.17
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 129.0574 cm^3
• Polarizability: 49.715607 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.7284975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5254589
• LogD (pH = 7.4): 1.8456933
• Log P: 3.8984478