3-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 592161
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCN(C)C)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1ccc([nH]c1=O)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-7-8-17(19(26)22-15)20(27)25-11-4-6-16(14-25)18-21-9-13-24(18)12-5-10-23(2)3/h7-9,13,16H,4-6,10-12,14H2,1-3H3,(H,22,26)
• InChIKey: BPPCKVCGNWMVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-6-methyl-1H-pyridin-2-one
• Synonyms: 3-[(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-6-methyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.785495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9039204
• LogD (pH = 7.4): -2.0894365
• Log P: -0.04597313
• Molar Refractivity: 108.3732 cm^3
• Polarizability: 40.375443 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -2.94
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 6