2-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 754559
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c1(c(N2CC(CN3CCCC3)(O)CCC2)nccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cccnc1N1CCCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-20(2)17(23)15-7-5-9-19-16(15)22-12-6-8-18(24,14-22)13-21-10-3-4-11-21/h5,7,9,24H,3-4,6,8,10-14H2,1-2H3
• InChIKey: RJWMLPNKGYGHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 2-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-N,N-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5275903
• LogD (pH = 7.4): -1.013538
• Log P: 0.8797404
• Molar Refractivity: 96.4682 cm^3
• Polarizability: 36.19636 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.36
• LOG S: -2.63
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4