1-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase ID: 359827
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-21(2)11-15-9-16(14-24)13-22(12-15)20(26)17-5-3-6-18(10-17)23-8-4-7-19(23)25/h3,5-6,10,15-16,24H,4,7-9,11-14H2,1-2H3/t15-,16+/m1/s1
• InChIKey: UQRDTXADFDRWLO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• Synonyms: 1-(3-{[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1-piperidinyl]carbonyl}phenyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.43006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2852786
• LogD (pH = 7.4): -1.9970522
• Log P: 0.09883218
• Molar Refractivity: 102.2758 cm^3
• Polarizability: 38.989967 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.94
• LOG S: -2.33
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 5