2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N-methylpyridine-4-carboxamide

• ChemBase ID: 477889
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(c2cc(C(=O)NC)ccn2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C17H25N3O2/c1-18-16(22)14-5-7-19-15(9-14)20-8-2-6-17(11-20,12-21)10-13-3-4-13/h5,7,9,13,21H,2-4,6,8,10-12H2,1H3,(H,18,22)
• InChIKey: VBAVNXMILGDXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N-methylpyridine-4-carboxamide
• IUPAC Traditional name: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N-methylpyridine-4-carboxamide
• Synonyms: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N-methylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.162743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4957418
• LogD (pH = 7.4): 1.5565529
• Log P: 1.5573903
• Molar Refractivity: 87.3531 cm^3
• Polarizability: 32.82798 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.77
• LOG S: -2.06
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5