5-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 759492
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@@H](C2)CO)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C19H26N4O3/c1-13-17(7-16(8-20)18(25)21-13)19(26)23-10-14(6-15(11-23)12-24)9-22-4-2-3-5-22/h7,14-15,24H,2-6,9-12H2,1H3,(H,21,25)/t14-,15+/m1/s1
• InChIKey: GMUHPAOOMMFAIJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-{[(3S*,5R*)-3-(hydroxymethyl)-5-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8743777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.644707
• LogD (pH = 7.4): -2.424282
• Log P: -2.3317227
• Molar Refractivity: 100.5456 cm^3
• Polarizability: 37.490444 Å^3
• Polar Surface Area: 96.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.14
• LOG S: -2.42
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 4