N-(1-cyclopropanecarbonylpiperidin-3-yl)-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 488225
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)C2CC2)CC(NC(=O)c2cc(Cn3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)NC(=O)c1cccc(c1)Cn1cccn1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c25-19(17-5-1-4-15(12-17)13-24-11-3-9-21-24)22-18-6-2-10-23(14-18)20(26)16-7-8-16/h1,3-5,9,11-12,16,18H,2,6-8,10,13-14H2,(H,22,25)
• InChIKey: VRBXCGBQRWAHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopropanecarbonylpiperidin-3-yl)-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-(1-cyclopropanecarbonylpiperidin-3-yl)-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[1-(cyclopropylcarbonyl)piperidin-3-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.998418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6906713
• LogD (pH = 7.4): 1.6907934
• Log P: 1.690795
• Molar Refractivity: 110.4498 cm^3
• Polarizability: 37.653927 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.84
• LOG S: -2.49
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5