4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 846545
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(c(CN2CCC(CC2)OCc2ncccc2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C16H20N4O3/c21-16(22)15-12(9-18-19-15)10-20-7-4-14(5-8-20)23-11-13-3-1-2-6-17-13/h1-3,6,9,14H,4-5,7-8,10-11H2,(H,18,19)(H,21,22)
• InChIKey: JJCVMCWQCLVBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7324266
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9241829
• LogD (pH = 7.4): -1.9771807
• Log P: -1.9214116
• Molar Refractivity: 85.5813 cm^3
• Polarizability: 32.57699 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.07
• LOG S: -0.27
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6