N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-3-sulfonamide

• ChemBase ID: 608067
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: S(=O)(=O)(NC1CN(CCc2ccccc2)CCC1)c1cnccc1
• Canonical SMILES: O=S(=O)(c1cccnc1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c22-24(23,18-9-4-11-19-14-18)20-17-8-5-12-21(15-17)13-10-16-6-2-1-3-7-16/h1-4,6-7,9,11,14,17,20H,5,8,10,12-13,15H2
• InChIKey: HDWUPJPSBCIBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-3-sulfonamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-3-sulfonamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-3-pyridinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.458402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.050045412
• LogD (pH = 7.4): 1.7007699
• Log P: 1.9392238
• Molar Refractivity: 95.5536 cm^3
• Polarizability: 37.90858 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -2.82
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5