N-[1-(3-phenylpropyl)piperidin-3-yl]pyrrolidine-1-sulfonamide

• ChemBase ID: 786768
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: S(=O)(=O)(N1CCCC1)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H29N3O2S/c22-24(23,21-14-4-5-15-21)19-18-11-7-13-20(16-18)12-6-10-17-8-2-1-3-9-17/h1-3,8-9,18-19H,4-7,10-16H2
• InChIKey: HTCNWBFJMYWWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-phenylpropyl)piperidin-3-yl]pyrrolidine-1-sulfonamide
• IUPAC Traditional name: N-[1-(3-phenylpropyl)piperidin-3-yl]pyrrolidine-1-sulfonamide
• Synonyms: N-[1-(3-phenylpropyl)-3-piperidinyl]-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.862931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.69819045
• LogD (pH = 7.4): 1.0725753
• Log P: 2.0274339
• Molar Refractivity: 98.2716 cm^3
• Polarizability: 39.25438 Å^3
• Polar Surface Area: 52.65 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: 2.19
• LOG S: -2.62
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5