(4aS,8aR)-2-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-decahydroisoquinoline

• ChemBase ID: 436507
• Molecular Formular: C27H35N3O2
• Molecular Mass: 433.5857
• Monoisotopic Mass: 433.27292738
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C27H35N3O2/c31-27(30-18-12-21-5-1-2-6-23(21)19-30)22-8-10-25(11-9-22)32-26-13-16-29(17-14-26)20-24-7-3-4-15-28-24/h3-4,7-11,15,21,23,26H,1-2,5-6,12-14,16-20H2/t21-,23-/m0/s1
• InChIKey: JWLSZPGZKUQZIX-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-(4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.994686
• LogD (pH = 7.4): 3.4594388
• Log P: 3.6564152
• Molar Refractivity: 127.3396 cm^3
• Polarizability: 49.497955 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.8
• LOG S: -5.2
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5