N-(1-methanesulfonylpiperidin-4-yl)-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 606153
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc(Cn3nccc3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-25(23,24)21-10-6-16(7-11-21)19-17(22)15-5-2-4-14(12-15)13-20-9-3-8-18-20/h2-5,8-9,12,16H,6-7,10-11,13H2,1H3,(H,19,22)
• InChIKey: GITOBNIHGZNGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methanesulfonylpiperidin-4-yl)-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-(1-methanesulfonylpiperidin-4-yl)-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[1-(methylsulfonyl)-4-piperidinyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.015054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05148887
• LogD (pH = 7.4): -0.051366936
• Log P: -0.05136537
• Molar Refractivity: 106.8724 cm^3
• Polarizability: 36.995792 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -2.29
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4