1-(pyrrolidin-1-yl)-3-[1-(thian-4-yl)piperidin-3-yl]propan-1-one

• ChemBase ID: 779814
• Molecular Formular: C17H30N2OS
• Molecular Mass: 310.4979
• Monoisotopic Mass: 310.20788459
• SMILES: N1(CC(CCC(=O)N2CCCC2)CCC1)C1CCSCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C17H30N2OS/c20-17(18-9-1-2-10-18)6-5-15-4-3-11-19(14-15)16-7-12-21-13-8-16/h15-16H,1-14H2
• InChIKey: UZYIHYYYRUOJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-1-yl)-3-[1-(thian-4-yl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(pyrrolidin-1-yl)-3-[1-(thian-4-yl)piperidin-3-yl]propan-1-one
• Synonyms: 3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-(tetrahydro-2H-thiopyran-4-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5828807
• LogD (pH = 7.4): -0.64146173
• Log P: 1.8732712
• Molar Refractivity: 91.0788 cm^3
• Polarizability: 35.65095 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.05
• LOG S: -2.71
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4