2-{[2-(azepan-1-yl)ethyl](methyl)amino}-N-cyclopentylpropanamide

• ChemBase ID: 627559
• Molecular Formular: C17H33N3O
• Molecular Mass: 295.46342
• Monoisotopic Mass: 295.26236269
• SMILES: C(=O)(NC1CCCC1)C(N(CCN1CCCCCC1)C)C
• Canonical SMILES: CC(C(=O)NC1CCCC1)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C17H33N3O/c1-15(17(21)18-16-9-5-6-10-16)19(2)13-14-20-11-7-3-4-8-12-20/h15-16H,3-14H2,1-2H3,(H,18,21)
• InChIKey: NUHMRRQZPSEDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(azepan-1-yl)ethyl](methyl)amino}-N-cyclopentylpropanamide
• IUPAC Traditional name: 2-{[2-(azepan-1-yl)ethyl](methyl)amino}-N-cyclopentylpropanamide
• Synonyms: 2-[(2-azepan-1-ylethyl)(methyl)amino]-N-cyclopentylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.959601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0649838
• LogD (pH = 7.4): 0.3509584
• Log P: 2.3219316
• Molar Refractivity: 88.4608 cm^3
• Polarizability: 34.849754 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -4.28
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6