ethyl 4-{6-[(3,5-dimethoxyphenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepan-1-yl}piperidine-1-carboxylate

• ChemBase ID: 688383
• Molecular Formular: C25H39N3O6
• Molecular Mass: 477.59366
• Monoisotopic Mass: 477.28388598
• SMILES: N1(C(=O)CN(C2CCN(C(=O)OCC)CC2)CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC(OCc2cc(OC)cc(c2)OC)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C25H39N3O6/c1-6-33-25(30)26-9-7-20(8-10-26)27-14-23(15-28(18(2)3)24(29)16-27)34-17-19-11-21(31-4)13-22(12-19)32-5/h11-13,18,20,23H,6-10,14-17H2,1-5H3
• InChIKey: SUYSVGJIJWGJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{6-[(3,5-dimethoxyphenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepan-1-yl}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{6-[(3,5-dimethoxyphenyl)methoxy]-4-isopropyl-3-oxo-1,4-diazepan-1-yl}piperidine-1-carboxylate
• Synonyms: ethyl 4-{6-[(3,5-dimethoxybenzyl)oxy]-4-isopropyl-3-oxo-1,4-diazepan-1-yl}-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.33381277
• LogD (pH = 7.4): 1.2605939
• Log P: 1.562142
• Molar Refractivity: 129.2339 cm^3
• Polarizability: 50.571754 Å^3
• Polar Surface Area: 80.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.16
• LOG S: -3.1
• Polar Surface Area: 80.78 Å^2
• Rotatable Bonds: 4