5-chloro-3-{3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 457900
• Molecular Formular: C15H22ClN3O3
• Molecular Mass: 327.80648
• Monoisotopic Mass: 327.13496926
• SMILES: c1(C(=O)N2CC(CN(C)C)(CO)CCC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(Cl)c[nH]c1=O)CN(C)C
• InChI: InChI=1S/C15H22ClN3O3/c1-18(2)8-15(10-20)4-3-5-19(9-15)14(22)12-6-11(16)7-17-13(12)21/h6-7,20H,3-5,8-10H2,1-2H3,(H,17,21)
• InChIKey: GRCQGIFIGKSKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-{3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-3-{3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 5-chloro-3-{[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.366553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.576415
• LogD (pH = 7.4): -1.897084
• Log P: -0.87435263
• Molar Refractivity: 86.7393 cm^3
• Polarizability: 32.87664 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: -1.58
• LOG S: -1.55