5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]piperidin-2-one

• ChemBase ID: 497696
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(N1CCN(CCC1)CCCc1ccccc1)C1CNC(=O)CC1
• Canonical SMILES: O=C1CCC(CN1)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H29N3O2/c24-19-10-9-18(16-21-19)20(25)23-13-5-12-22(14-15-23)11-4-8-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2,(H,21,24)
• InChIKey: YABUFEUTYRBHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• Synonyms: 5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6376954
• LogD (pH = 7.4): 0.11116454
• Log P: 1.2488031
• Molar Refractivity: 99.4445 cm^3
• Polarizability: 38.51906 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.07
• LOG S: -2.62
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5