N3-[2-(phenylsulfanyl)ethyl]-N3-(prop-2-en-1-yl)piperidine-1,3-dicarboxamide

• ChemBase ID: 650530
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: N1(C(=O)N)CC(C(=O)N(CC=C)CCSc2ccccc2)CCC1
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)C(=O)N)CCSc1ccccc1
• InChI: InChI=1S/C18H25N3O2S/c1-2-10-20(12-13-24-16-8-4-3-5-9-16)17(22)15-7-6-11-21(14-15)18(19)23/h2-5,8-9,15H,1,6-7,10-14H2,(H2,19,23)
• InChIKey: NTNSOYXXKWLUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(phenylsulfanyl)ethyl]-N3-(prop-2-en-1-yl)piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(phenylsulfanyl)ethyl]-N3-(prop-2-en-1-yl)piperidine-1,3-dicarboxamide
• Synonyms: N~3~-allyl-N~3~-[2-(phenylthio)ethyl]piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.858031
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8544477
• LogD (pH = 7.4): 1.8544483
• Log P: 1.8544483
• Molar Refractivity: 98.9933 cm^3
• Polarizability: 38.053833 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.22
• LOG S: -3.63
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7