4-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine

• ChemBase ID: 788640
• Molecular Formular: C21H31N3OS
• Molecular Mass: 373.55534
• Monoisotopic Mass: 373.21878363
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C21H31N3OS/c25-21(19-5-3-18(4-6-19)17-22-9-1-2-10-22)24-11-7-20(8-12-24)23-13-15-26-16-14-23/h3-6,20H,1-2,7-17H2
• InChIKey: XUSYOYDDLVVLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine
• IUPAC Traditional name: 4-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine
• Synonyms: 4-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine

CALCULATED PROPERTIES

JChem

• Polarizability: 42.872913 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.1781006
• LogD (pH = 7.4): -0.89082634
• Log P: 2.0063975
• Molar Refractivity: 111.8247 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.34
• LOG S: -3.07