N-(1-methanesulfonylpiperidin-4-yl)-3-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 327290
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc(CC3CCNCC3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H29N3O3S/c1-26(24,25)22-11-7-18(8-12-22)21-19(23)17-4-2-3-16(14-17)13-15-5-9-20-10-6-15/h2-4,14-15,18,20H,5-13H2,1H3,(H,21,23)
• InChIKey: CKGYMLJJHMSRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.67
• LOG S: -3.39
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 103.3784 cm^3
• Polarizability: 40.57271 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.142604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8856316
• LogD (pH = 7.4): -2.428721
• Log P: 0.34593502