1-methyl-4-(2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-4-carbonyl)piperazine

• ChemBase ID: 819142
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(ncc1)OC(CN1CCCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(c1)C(=O)N1CCN(CC1)C)CN1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-3-4-7-19(17-24-10-5-6-11-24)27-20-16-18(8-9-22-20)21(26)25-14-12-23(2)13-15-25/h3,8-9,16,19H,1,4-7,10-15,17H2,2H3
• InChIKey: HAJJYQGGXREQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-4-carbonyl)piperazine
• IUPAC Traditional name: 1-methyl-4-(2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine-4-carbonyl)piperazine
• Synonyms: 1-methyl-4-(2-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}isonicotinoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1941876
• LogD (pH = 7.4): 0.5590029
• Log P: 2.2861605
• Molar Refractivity: 109.3487 cm^3
• Polarizability: 41.920177 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.36
• LOG S: -3.93
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 8