5-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 402065
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCN(C)C)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1c[nH]c(cc1=O)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-12-18(26)17(13-22-15)20(27)25-9-4-6-16(14-25)19-21-7-11-24(19)10-5-8-23(2)3/h7,11-13,16H,4-6,8-10,14H2,1-3H3,(H,22,26)
• InChIKey: NLSXDCUNSUTVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-2-methyl-1H-pyridin-4-one
• Synonyms: 5-[(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-2-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.125102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6473103
• LogD (pH = 7.4): -1.8338684
• Log P: 0.43596163
• Molar Refractivity: 107.9443 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: -0.74
• LOG S: -2.59
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 6