4-[2-(4-phenylpiperidin-1-yl)acetyl]piperazine-1-sulfonamide

• ChemBase ID: 361816
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S(=O)(=O)(N1CCN(C(=O)CN2CCC(CC2)c2ccccc2)CC1)N
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C17H26N4O3S/c18-25(23,24)21-12-10-20(11-13-21)17(22)14-19-8-6-16(7-9-19)15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H2,18,23,24)
• InChIKey: UBKNKLZNAOMDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-phenylpiperidin-1-yl)acetyl]piperazine-1-sulfonamide
• IUPAC Traditional name: 4-[2-(4-phenylpiperidin-1-yl)acetyl]piperazine-1-sulfonamide
• Synonyms: 4-[(4-phenyl-1-piperidinyl)acetyl]-1-piperazinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.664533
• LogD (pH = 7.4): -0.9168912
• Log P: -0.30725017
• Molar Refractivity: 97.1709 cm^3
• Polarizability: 38.642597 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -3.09
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3