N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-propylpyridine-4-carboxamide

• ChemBase ID: 618462
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: C(=O)(NCC1(CCNC1)O)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C14H21N3O2/c1-2-3-12-8-11(4-6-16-12)13(18)17-10-14(19)5-7-15-9-14/h4,6,8,15,19H,2-3,5,7,9-10H2,1H3,(H,17,18)
• InChIKey: XHJWPOVHEXOFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-propylpyridine-4-carboxamide
• IUPAC Traditional name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-propylpyridine-4-carboxamide
• Synonyms: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-2-propylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.804914
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3196828
• LogD (pH = 7.4): -2.9026773
• Log P: -0.076170415
• Molar Refractivity: 73.1685 cm^3
• Polarizability: 28.342215 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.11
• LOG S: -2.52
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5