1-(5-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one

• ChemBase ID: 617562
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C19H24N4O4/c1-12(24)15-10-16(22-21-15)19(25)23-8-4-5-14(11-23)20-13-6-7-17(26-2)18(9-13)27-3/h6-7,9-10,14,20H,4-5,8,11H2,1-3H3,(H,21,22)
• InChIKey: LDDUTHZNDYFEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethanone
• Synonyms: 1-[5-({3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8377404
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.67834187
• LogD (pH = 7.4): 0.7293246
• Log P: 0.8636422
• Molar Refractivity: 102.9459 cm^3
• Polarizability: 38.02496 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.03
• LOG S: -2.35
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6