N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)oxolane-3-carboxamide

• ChemBase ID: 776429
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)C2COCC2)cccn1
• Canonical SMILES: O=C(C1COCC1)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C18H27N3O2/c1-21(16-7-3-2-4-8-16)17-14(6-5-10-19-17)12-20-18(22)15-9-11-23-13-15/h5-6,10,15-16H,2-4,7-9,11-13H2,1H3,(H,20,22)
• InChIKey: SFRYWUDNGARXGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)oxolane-3-carboxamide
• IUPAC Traditional name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)oxolane-3-carboxamide
• Synonyms: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.47695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6362859
• LogD (pH = 7.4): 2.3098898
• Log P: 2.334305
• Molar Refractivity: 91.5703 cm^3
• Polarizability: 34.949726 Å^3
• Polar Surface Area: 54.46 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: 2.32
• LOG S: -2.98
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5