N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide

• ChemBase ID: 666506
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C18H23N5O3/c1-26-15-5-3-2-4-14(15)18(25)21-17-6-9-20-23(17)13-7-10-22(11-8-13)12-16(19)24/h2-6,9,13H,7-8,10-12H2,1H3,(H2,19,24)(H,21,25)
• InChIKey: CBVJKCFGGJHKQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide
• IUPAC Traditional name: N-{2-[1-(carbamoylmethyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxybenzamide
• Synonyms: N-{1-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.290169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5439428
• LogD (pH = 7.4): -0.076072544
• Log P: 0.12245724
• Molar Refractivity: 109.5693 cm^3
• Polarizability: 37.112 Å^3
• Polar Surface Area: 102.48 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: 0.26
• LOG S: -3.34
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 6