3-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5-chloro-1,2-dihydropyridin-2-one

• ChemBase ID: 630224
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCC)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C18H23ClN4O2/c1-2-3-7-22-10-6-20-16(22)13-4-8-23(9-5-13)18(25)15-11-14(19)12-21-17(15)24/h6,10-13H,2-5,7-9H2,1H3,(H,21,24)
• InChIKey: ROXOODULDFTXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.237777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89347905
• LogD (pH = 7.4): 1.5387717
• Log P: 1.5749829
• Molar Refractivity: 98.4134 cm^3
• Polarizability: 37.03389 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.45
• LOG S: -2.23
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 5