6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[1-(propan-2-yl)piperidin-4-yl]-1,4-diazepan-2-one

• ChemBase ID: 839577
• Molecular Formular: C25H41N3O3
• Molecular Mass: 431.61134
• Monoisotopic Mass: 431.31479219
• SMILES: N1(C(=O)CN(C2CCN(CC2)C(C)C)CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C25H41N3O3/c1-19(2)14-28-16-24(31-18-21-7-6-8-23(13-21)30-5)15-27(17-25(28)29)22-9-11-26(12-10-22)20(3)4/h6-8,13,19-20,22,24H,9-12,14-18H2,1-5H3
• InChIKey: XTZFCSSCLNQCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[1-(propan-2-yl)piperidin-4-yl]-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(1-isopropylpiperidin-4-yl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 1-isobutyl-4-(1-isopropyl-4-piperidinyl)-6-[(3-methoxybenzyl)oxy]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2163795
• LogD (pH = 7.4): 0.506667
• Log P: 2.761123
• Molar Refractivity: 125.8715 cm^3
• Polarizability: 49.48776 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.5
• LOG S: -1.36
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5