(4aS,8aR)-2-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)-decahydroisoquinoline

• ChemBase ID: 820763
• Molecular Formular: C25H38N2O3
• Molecular Mass: 414.58082
• Monoisotopic Mass: 414.28824309
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C(C)C)c(cc2)OC)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C25H38N2O3/c1-18(2)26-14-11-22(12-15-26)30-24-16-20(8-9-23(24)29-3)25(28)27-13-10-19-6-4-5-7-21(19)17-27/h8-9,16,18-19,21-22H,4-7,10-15,17H2,1-3H3/t19-,21-/m0/s1
• InChIKey: LQVGKWJQELCYSX-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-{3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzoyl}decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.50849736
• LogD (pH = 7.4): 2.1242561
• Log P: 3.6838543
• Molar Refractivity: 121.0367 cm^3
• Polarizability: 47.000694 Å^3
• Polar Surface Area: 42.01 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: 3.86
• LOG S: -4.39
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3