4-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}piperazine-2-carboxylic acid

• ChemBase ID: 602667
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C18H26N4O3/c1-21(13-6-3-2-4-7-13)16-14(8-5-9-20-16)17(23)22-11-10-19-15(12-22)18(24)25/h5,8-9,13,15,19H,2-4,6-7,10-12H2,1H3,(H,24,25)
• InChIKey: VPLFLWIWOWPPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}piperazine-2-carboxylic acid
• Synonyms: 4-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 1.1763735
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8956885
• LogD (pH = 7.4): -0.8730403
• Log P: -0.8073965
• Molar Refractivity: 95.1145 cm^3
• Polarizability: 36.11677 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -4.61
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4