3-(azocan-1-yl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase ID: 676914
• Molecular Formular: C20H39N3O2
• Molecular Mass: 353.54256
• Monoisotopic Mass: 353.3042275
• SMILES: C(=O)(N(C1CCN(CC1)C)CCCOC)CCN1CCCCCCC1
• Canonical SMILES: COCCCN(C(=O)CCN1CCCCCCC1)C1CCN(CC1)C
• InChI: InChI=1S/C20H39N3O2/c1-21-15-9-19(10-16-21)23(14-8-18-25-2)20(24)11-17-22-12-6-4-3-5-7-13-22/h19H,3-18H2,1-2H3
• InChIKey: TZKAPAKHHJCZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)propanamide
• Synonyms: 3-azocan-1-yl-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.973489
• LogD (pH = 7.4): -2.2508547
• Log P: 1.3248688
• Molar Refractivity: 105.0917 cm^3
• Polarizability: 41.062466 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -4.15
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8