N-propyl-N-(pyridin-3-ylmethyl)adamantane-1-carboxamide

• ChemBase ID: 335712
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCCN(C(=O)C12CC3CC(C2)CC(C1)C3)Cc1cccnc1
• InChI: InChI=1S/C20H28N2O/c1-2-6-22(14-15-4-3-5-21-13-15)19(23)20-10-16-7-17(11-20)9-18(8-16)12-20/h3-5,13,16-18H,2,6-12,14H2,1H3
• InChIKey: FHGZLZMLTDGULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-N-(pyridin-3-ylmethyl)adamantane-1-carboxamide
• IUPAC Traditional name: N-propyl-N-(pyridin-3-ylmethyl)adamantane-1-carboxamide
• Synonyms: N-propyl-N-(pyridin-3-ylmethyl)adamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3340104
• LogD (pH = 7.4): 3.4053068
• Log P: 3.4063168
• Molar Refractivity: 91.7322 cm^3
• Polarizability: 36.07623 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.19
• LOG S: -2.9
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5