4-(1-acetylpiperidine-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase ID: 400959
• Molecular Formular: C29H37N3O5
• Molecular Mass: 507.62118
• Monoisotopic Mass: 507.2733213
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C29H37N3O5/c1-22(33)30-15-12-25(13-16-30)29(35)32-19-27(37-21-24-9-6-10-26(17-24)36-2)18-31(28(34)20-32)14-11-23-7-4-3-5-8-23/h3-10,17,25,27H,11-16,18-21H2,1-2H3
• InChIKey: NGUFDGLQWCYGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-acetylpiperidine-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(1-acetylpiperidine-4-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• Synonyms: 4-[(1-acetyl-4-piperidinyl)carbonyl]-6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.445051
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6701791
• LogD (pH = 7.4): 1.6701796
• Log P: 1.6701796
• Molar Refractivity: 141.1451 cm^3
• Polarizability: 54.76968 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.61
• LOG S: -2.13
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 7