1-acetyl-N-[2-(azepan-1-yl)ethyl]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 682920
• Molecular Formular: C19H35N3O2
• Molecular Mass: 337.5001
• Monoisotopic Mass: 337.27292738
• SMILES: C(=O)(N(CCN1CCCCCC1)C(C)C)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(N(C(=O)C1CCN(CC1)C(=O)C)CCN1CCCCCC1)C
• InChI: InChI=1S/C19H35N3O2/c1-16(2)22(15-14-20-10-6-4-5-7-11-20)19(24)18-8-12-21(13-9-18)17(3)23/h16,18H,4-15H2,1-3H3
• InChIKey: DOODODBJKOUIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[2-(azepan-1-yl)ethyl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[2-(azepan-1-yl)ethyl]-N-isopropylpiperidine-4-carboxamide
• Synonyms: 1-acetyl-N-(2-azepan-1-ylethyl)-N-isopropylpiperidine-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 1.18
• LOG S: -2.67
• Polar Surface Area: 43.86 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9703417
• LogD (pH = 7.4): -0.3651949
• Log P: 1.2175462
• Molar Refractivity: 98.1863 cm^3
• Polarizability: 38.208748 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5